[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-8-prop-2-enyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

C13H21N7O4 — CID 126501354

IUPAC[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-8-prop-2-enyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
SMILESC=CCC1CC(O)(O)[C@]23NC(N)=N[C@H]2[C@H](COC(N)=O)N=C(N)N13
InChIInChI=1S/C13H21N7O4/c1-2-3-6-4-12(22,23)13-8(18-9(14)19-13)7(5-24-11(16)21)17-10(15)20(6)13/h2,6-8,22-23H,1,3-5H2,(H2,15,17)(H2,16,21)(H3,14,18,19)/t6?,7-,8-,13-/m0/s1
InChIKeyYOGZCNQQGJRMAZ-MBDSQHPFSA-N
MW339.36 g/mol
LogP-2.91
Rot. Bonds4

About [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-8-prop-2-enyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-8-prop-2-enyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate (PubChem CID 126501354) has the molecular formula C13H21N7O4 and a molecular weight of 339.36 g/mol. Its IUPAC name is [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-8-prop-2-enyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate.

Molecular Properties

Compound Name[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-8-prop-2-enyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
PubChem CID126501354
Molecular FormulaC13H21N7O4
Molecular Weight339.36 g/mol
Exact Mass339.17
IUPAC Name[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-8-prop-2-enyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
SMILESC=CCC1CC(O)(O)[C@]23NC(N)=N[C@H]2[C@H](COC(N)=O)N=C(N)N13
InChIInChI=1S/C13H21N7O4/c1-2-3-6-4-12(22,23)13-8(18-9(14)19-13)7(5-24-11(16)21)17-10(15)20(6)13/h2,6-8,22-23H,1,3-5H2,(H2,15,17)(H2,16,21)(H3,14,18,19)/t6?,7-,8-,13-/m0/s1
InChIKeyYOGZCNQQGJRMAZ-MBDSQHPFSA-N
XLogP-2.91
TPSA184.81 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.36
LogP ≤ 5-2.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-8-prop-2-enyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-8-prop-2-enyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate?
The IUPAC name of [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-8-prop-2-enyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate (CID 126501354) is [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-8-prop-2-enyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate.
What is the SMILES notation for [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-8-prop-2-enyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate?
The canonical SMILES for [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-8-prop-2-enyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate is C=CCC1CC(O)(O)[C@]23NC(N)=N[C@H]2[C@H](COC(N)=O)N=C(N)N13.
What is the InChIKey of [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-8-prop-2-enyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate?
The InChIKey is YOGZCNQQGJRMAZ-MBDSQHPFSA-N. The full InChI is InChI=1S/C13H21N7O4/c1-2-3-6-4-12(22,23)13-8(18-9(14)19-13)7(5-24-11(16)21)17-10(15)20(6)13/h2,6-8,22-23H,1,3-5H2,(H2,15,17)(H2,16,21)(H3,14,18,19)/t6?,7-,8-,13-/m0/s1.
What are the key properties of [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-8-prop-2-enyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate?
[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-8-prop-2-enyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate has a molecular weight of 339.36 g/mol, XLogP of -2.91, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-8-prop-2-enyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate is sourced from PubChem (CID 126501354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).