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

C12H21N7O5 — CID 118441794

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

[(3aS,4R,8S,10aS)-2,6-diamino-10,10-dihydroxy-8-(2-hydroxyethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate (PubChem CID 118441794) has the molecular formula C12H21N7O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is [(3aS,4R,8S,10aS)-2,6-diamino-10,10-dihydroxy-8-(2-hydroxyethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate.

Molecular Properties

• Compound Name: [(3aS,4R,8S,10aS)-2,6-diamino-10,10-dihydroxy-8-(2-hydroxyethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
• PubChem CID: 118441794
• Molecular Formula: C12H21N7O5
• Molecular Weight: 343.34 g/mol
• Exact Mass: 343.16
• IUPAC Name: [(3aS,4R,8S,10aS)-2,6-diamino-10,10-dihydroxy-8-(2-hydroxyethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
• SMILES: NC(=O)OC[C@@H]1N=C(N)N2[C@@H](CCO)CC(O)(O)[C@@]23NC(N)=N[C@@H]13
• InChI: InChI=1S/C12H21N7O5/c13-8-17-7-6(4-24-10(15)21)16-9(14)19-5(1-2-20)3-11(22,23)12(7,19)18-8/h5-7,20,22-23H,1-4H2,(H2,14,16)(H2,15,21)(H3,13,17,18)/t5-,6-,7-,12-/m0/s1
• InChIKey: OWOUAVBCECVYBK-JCDSGLBZSA-N
• XLogP: -4.10
• TPSA: 205.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	343.34
LogP ≤ 5	-4.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,8S,10aS)-2,6-diamino-10,10-dihydroxy-8-(2-hydroxyethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate?

The IUPAC name of [(3aS,4R,8S,10aS)-2,6-diamino-10,10-dihydroxy-8-(2-hydroxyethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate (CID 118441794) is [(3aS,4R,8S,10aS)-2,6-diamino-10,10-dihydroxy-8-(2-hydroxyethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate.

What is the SMILES notation for [(3aS,4R,8S,10aS)-2,6-diamino-10,10-dihydroxy-8-(2-hydroxyethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate?

The canonical SMILES for [(3aS,4R,8S,10aS)-2,6-diamino-10,10-dihydroxy-8-(2-hydroxyethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate is NC(=O)OC[C@@H]1N=C(N)N2[C@@H](CCO)CC(O)(O)[C@@]23NC(N)=N[C@@H]13.

What is the InChIKey of [(3aS,4R,8S,10aS)-2,6-diamino-10,10-dihydroxy-8-(2-hydroxyethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate?

The InChIKey is OWOUAVBCECVYBK-JCDSGLBZSA-N. The full InChI is InChI=1S/C12H21N7O5/c13-8-17-7-6(4-24-10(15)21)16-9(14)19-5(1-2-20)3-11(22,23)12(7,19)18-8/h5-7,20,22-23H,1-4H2,(H2,14,16)(H2,15,21)(H3,13,17,18)/t5-,6-,7-,12-/m0/s1.

What are the key properties of [(3aS,4R,8S,10aS)-2,6-diamino-10,10-dihydroxy-8-(2-hydroxyethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate?

[(3aS,4R,8S,10aS)-2,6-diamino-10,10-dihydroxy-8-(2-hydroxyethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate has a molecular weight of 343.34 g/mol, XLogP of -4.10, 4 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,8S,10aS)-2,6-diamino-10,10-dihydroxy-8-(2-hydroxyethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate is sourced from PubChem (CID 118441794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).