AI53449
603-00-9 | 7-(2-hydroxypropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
Manufacturer: A2B Chem
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CatalogNumber
AI53449
ChemicalName
7-(2-hydroxypropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CasNumber
603-00-9
MolecularFormula
C10H14N4O3
MolecularWeight
238.2432
MdlNumber
MFCD00022833
Smiles
CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)O
Complexity
348
Covalently-bondedUnitCount
1
HeavyAtomCount
17
HydrogenBondAcceptorCount
4
HydrogenBondDonorCount
1
RotatableBondCount
2
UndefinedAtomStereocenterCount
1
Xlogp3
-0.8
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CatalogNumber: AI53449
ChemicalName: 7-(2-hydroxypropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CasNumber: 603-00-9
MolecularFormula: C10H14N4O3
MolecularWeight: 238.2432
MdlNumber: MFCD00022833
Smiles: CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)O
Complexity: 348
Covalently-bondedUnitCount: 1
HeavyAtomCount: 17
HydrogenBondAcceptorCount: 4
HydrogenBondDonorCount: 1
RotatableBondCount: 2
UndefinedAtomStereocenterCount: 1
Xlogp3: -0.8
CatalogNumber:
AI53449
ChemicalName:
7-(2-hydroxypropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CasNumber:
603-00-9
MolecularFormula:
C10H14N4O3
MolecularWeight:
238.2432
MdlNumber:
MFCD00022833
Smiles:
CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)O
Complexity:
348
Covalently-bondedUnitCount:
1
HeavyAtomCount:
17
HydrogenBondAcceptorCount:
4
HydrogenBondDonorCount:
1
RotatableBondCount:
2
UndefinedAtomStereocenterCount:
1
Xlogp3:
-0.8
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: O=C1C=CC(=C(c2ccc(cc2)O)c2ccc(cc2)O)C=C1
Complexity: __
Covalently-bondedUnitCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
UndefinedAtomStereocenterCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
O=C1C=CC(=C(c2ccc(cc2)O)c2ccc(cc2)O)C=C1
Complexity:
__
Covalently-bondedUnitCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
UndefinedAtomStereocenterCount:
__
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: CC(=O)Oc1ccc(cc1)C(c1ccccn1)c1ccc(cc1)OC(=O)C
Complexity: 457
Covalently-bondedUnitCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
UndefinedAtomStereocenterCount: __
Xlogp3: 3.8
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
CC(=O)Oc1ccc(cc1)C(c1ccccn1)c1ccc(cc1)OC(=O)C
Complexity:
457
Covalently-bondedUnitCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
UndefinedAtomStereocenterCount:
__
Xlogp3:
3.8
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: CC1=CC=CC(=C1C)C(=O)O
Complexity: 154
Covalently-bondedUnitCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
UndefinedAtomStereocenterCount: __
Xlogp3: 2.8
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
CC1=CC=CC(=C1C)C(=O)O
Complexity:
154
Covalently-bondedUnitCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
UndefinedAtomStereocenterCount:
__
Xlogp3:
2.8