(4R,9S)-2,6-diamino-9-ethoxy-4-(methoxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purine-10,10-diol

C12H24N6O4 — CID 118442664

About (4R,9S)-2,6-diamino-9-ethoxy-4-(methoxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purine-10,10-diol

(4R,9S)-2,6-diamino-9-ethoxy-4-(methoxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purine-10,10-diol (PubChem CID 118442664) has the molecular formula C12H24N6O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (4R,9S)-2,6-diamino-9-ethoxy-4-(methoxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purine-10,10-diol.

Molecular Properties

• Compound Name: (4R,9S)-2,6-diamino-9-ethoxy-4-(methoxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purine-10,10-diol
• PubChem CID: 118442664
• Molecular Formula: C12H24N6O4
• Molecular Weight: 316.36 g/mol
• Exact Mass: 316.19
• IUPAC Name: (4R,9S)-2,6-diamino-9-ethoxy-4-(methoxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purine-10,10-diol
• SMILES: CCO[C@H]1CN2C(N)=N[C@@H](COC)C3NC(N)NC32C1(O)O
• InChI: InChI=1S/C12H24N6O4/c1-3-22-7-4-18-10(14)15-6(5-21-2)8-11(18,12(7,19)20)17-9(13)16-8/h6-9,16-17,19-20H,3-5,13H2,1-2H3,(H2,14,15)/t6-,7-,8?,9?,11?/m0/s1
• InChIKey: LBBBJVJNKGPXLG-OHBYPKQFSA-N
• XLogP: -3.77
• TPSA: 150.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	316.36
LogP ≤ 5	-3.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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 (4R,9S)-2,6-diamino-9-ethoxy-4-(methoxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purine-10,10-diol?

The IUPAC name of (4R,9S)-2,6-diamino-9-ethoxy-4-(methoxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purine-10,10-diol (CID 118442664) is (4R,9S)-2,6-diamino-9-ethoxy-4-(methoxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purine-10,10-diol.

What is the SMILES notation for (4R,9S)-2,6-diamino-9-ethoxy-4-(methoxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purine-10,10-diol?

The canonical SMILES for (4R,9S)-2,6-diamino-9-ethoxy-4-(methoxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purine-10,10-diol is CCO[C@H]1CN2C(N)=N[C@@H](COC)C3NC(N)NC32C1(O)O.

What is the InChIKey of (4R,9S)-2,6-diamino-9-ethoxy-4-(methoxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purine-10,10-diol?

The InChIKey is LBBBJVJNKGPXLG-OHBYPKQFSA-N. The full InChI is InChI=1S/C12H24N6O4/c1-3-22-7-4-18-10(14)15-6(5-21-2)8-11(18,12(7,19)20)17-9(13)16-8/h6-9,16-17,19-20H,3-5,13H2,1-2H3,(H2,14,15)/t6-,7-,8?,9?,11?/m0/s1.

What are the key properties of (4R,9S)-2,6-diamino-9-ethoxy-4-(methoxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purine-10,10-diol?

(4R,9S)-2,6-diamino-9-ethoxy-4-(methoxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purine-10,10-diol has a molecular weight of 316.36 g/mol, XLogP of -3.77, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,9S)-2,6-diamino-9-ethoxy-4-(methoxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purine-10,10-diol is sourced from PubChem (CID 118442664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).