(3aS,4R,9S,10aS)-2,6-diamino-9-benzoyloxy-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxylic acid

C16H18N6O6 — CID 153469370

IUPAC(3aS,4R,9S,10aS)-2,6-diamino-9-benzoyloxy-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxylic acid
SMILESNC1=N[C@H]2[C@H](C(=O)O)N=C(N)N3C[C@H](OC(=O)c4ccccc4)C(O)(O)[C@]23N1
InChIInChI=1S/C16H18N6O6/c17-13-20-10-9(11(23)24)19-14(18)22-6-8(16(26,27)15(10,22)21-13)28-12(25)7-4-2-1-3-5-7/h1-5,8-10,26-27H,6H2,(H2,18,19)(H,23,24)(H3,17,20,21)/t8-,9+,10-,15-/m0/s1
InChIKeyGXQODVAZRZCUHG-OFYUCFFLSA-N
MW390.36 g/mol
LogP-3.03
Rot. Bonds3

About (3aS,4R,9S,10aS)-2,6-diamino-9-benzoyloxy-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxylic acid

(3aS,4R,9S,10aS)-2,6-diamino-9-benzoyloxy-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxylic acid (PubChem CID 153469370) has the molecular formula C16H18N6O6 and a molecular weight of 390.36 g/mol. Its IUPAC name is (3aS,4R,9S,10aS)-2,6-diamino-9-benzoyloxy-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxylic acid.

Molecular Properties

Compound Name(3aS,4R,9S,10aS)-2,6-diamino-9-benzoyloxy-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxylic acid
PubChem CID153469370
Molecular FormulaC16H18N6O6
Molecular Weight390.36 g/mol
Exact Mass390.13
IUPAC Name(3aS,4R,9S,10aS)-2,6-diamino-9-benzoyloxy-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxylic acid
SMILESNC1=N[C@H]2[C@H](C(=O)O)N=C(N)N3C[C@H](OC(=O)c4ccccc4)C(O)(O)[C@]23N1
InChIInChI=1S/C16H18N6O6/c17-13-20-10-9(11(23)24)19-14(18)22-6-8(16(26,27)15(10,22)21-13)28-12(25)7-4-2-1-3-5-7/h1-5,8-10,26-27H,6H2,(H2,18,19)(H,23,24)(H3,17,20,21)/t8-,9+,10-,15-/m0/s1
InChIKeyGXQODVAZRZCUHG-OFYUCFFLSA-N
XLogP-3.03
TPSA196.09 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500390.36
LogP ≤ 5-3.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3aS,4R,9S,10aS)-2,6-diamino-9-benzoyloxy-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9S,10aS)-2,6-diamino-9-benzoyloxy-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxylic acid?
The IUPAC name of (3aS,4R,9S,10aS)-2,6-diamino-9-benzoyloxy-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxylic acid (CID 153469370) is (3aS,4R,9S,10aS)-2,6-diamino-9-benzoyloxy-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxylic acid.
What is the SMILES notation for (3aS,4R,9S,10aS)-2,6-diamino-9-benzoyloxy-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxylic acid?
The canonical SMILES for (3aS,4R,9S,10aS)-2,6-diamino-9-benzoyloxy-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxylic acid is NC1=N[C@H]2[C@H](C(=O)O)N=C(N)N3C[C@H](OC(=O)c4ccccc4)C(O)(O)[C@]23N1.
What is the InChIKey of (3aS,4R,9S,10aS)-2,6-diamino-9-benzoyloxy-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxylic acid?
The InChIKey is GXQODVAZRZCUHG-OFYUCFFLSA-N. The full InChI is InChI=1S/C16H18N6O6/c17-13-20-10-9(11(23)24)19-14(18)22-6-8(16(26,27)15(10,22)21-13)28-12(25)7-4-2-1-3-5-7/h1-5,8-10,26-27H,6H2,(H2,18,19)(H,23,24)(H3,17,20,21)/t8-,9+,10-,15-/m0/s1.
What are the key properties of (3aS,4R,9S,10aS)-2,6-diamino-9-benzoyloxy-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxylic acid?
(3aS,4R,9S,10aS)-2,6-diamino-9-benzoyloxy-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxylic acid has a molecular weight of 390.36 g/mol, XLogP of -3.03, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9S,10aS)-2,6-diamino-9-benzoyloxy-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxylic acid is sourced from PubChem (CID 153469370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).