AB51386
112887-68-0 | Raltitrexed
Manufacturer: A2B Chem
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CatalogNumber
AB51386
ChemicalName
Raltitrexed
CasNumber
112887-68-0
MolecularFormula
C21H22N4O6S
MolecularWeight
458.4876
MdlNumber
MFCD12828867
Smiles
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(s1)N(CC1C=CC2=NC(=NC(=O)C2=C1)C)C
NscNumber
639186
Complexity
790
Covalently-bondedUnitCount
1
DefinedAtomStereocenterCount
1
HeavyAtomCount
32
HydrogenBondAcceptorCount
9
HydrogenBondDonorCount
4
RotatableBondCount
9
Xlogp3
1.4
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CatalogNumber: AB51386
ChemicalName: Raltitrexed
CasNumber: 112887-68-0
MolecularFormula: C21H22N4O6S
MolecularWeight: 458.4876
MdlNumber: MFCD12828867
Smiles: OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(s1)N(CC1C=CC2=NC(=NC(=O)C2=C1)C)C
NscNumber: 639186
Complexity: 790
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: 1
HeavyAtomCount: 32
HydrogenBondAcceptorCount: 9
HydrogenBondDonorCount: 4
RotatableBondCount: 9
Xlogp3: 1.4
CatalogNumber:
AB51386
ChemicalName:
Raltitrexed
CasNumber:
112887-68-0
MolecularFormula:
C21H22N4O6S
MolecularWeight:
458.4876
MdlNumber:
MFCD12828867
Smiles:
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(s1)N(CC1C=CC2=NC(=NC(=O)C2=C1)C)C
NscNumber:
639186
Complexity:
790
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
1
HeavyAtomCount:
32
HydrogenBondAcceptorCount:
9
HydrogenBondDonorCount:
4
RotatableBondCount:
9
Xlogp3:
1.4
CatalogNumber: AB51387
ChemicalName: 1-Phenyl-1H-pyrazol-3-amine
CasNumber: 1128-56-9
MolecularFormula: C9H9N3
MolecularWeight: 159.1879
MdlNumber: MFCD00100520
Smiles: Nc1ccn(n1)c1ccccc1
NscNumber: __
Complexity: 143
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: __
HeavyAtomCount: 12
HydrogenBondAcceptorCount: 2
HydrogenBondDonorCount: 1
RotatableBondCount: 1
Xlogp3: 1.5
CatalogNumber:
AB51387
ChemicalName:
1-Phenyl-1H-pyrazol-3-amine
CasNumber:
1128-56-9
MolecularFormula:
C9H9N3
MolecularWeight:
159.1879
MdlNumber:
MFCD00100520
Smiles:
Nc1ccn(n1)c1ccccc1
NscNumber:
__
Complexity:
143
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
12
HydrogenBondAcceptorCount:
2
HydrogenBondDonorCount:
1
RotatableBondCount:
1
Xlogp3:
1.5
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: N[C@H]1COCC1
NscNumber: __
Complexity: 46.8
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: -0.7
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
N[C@H]1COCC1
NscNumber:
__
Complexity:
46.8
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
-0.7
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: CCCCCCCCN(CCCCCCCC)CCCCCCCC
NscNumber: __
Complexity: 188
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: 10.5
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
CCCCCCCCN(CCCCCCCC)CCCCCCCC
NscNumber:
__
Complexity:
188
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
10.5