(2R,3S,4R,5R)-2-(6-amino-2-nitropurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolane-2-carbaldehyde

C12H14N6O8 — CID 141193556

About (2R,3S,4R,5R)-2-(6-amino-2-nitropurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolane-2-carbaldehyde

(2R,3S,4R,5R)-2-(6-amino-2-nitropurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolane-2-carbaldehyde (PubChem CID 141193556) has the molecular formula C12H14N6O8 and a molecular weight of 370.28 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(6-amino-2-nitropurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolane-2-carbaldehyde.

Molecular Properties

• Compound Name: (2R,3S,4R,5R)-2-(6-amino-2-nitropurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolane-2-carbaldehyde
• PubChem CID: 141193556
• Molecular Formula: C12H14N6O8
• Molecular Weight: 370.28 g/mol
• Exact Mass: 370.09
• IUPAC Name: (2R,3S,4R,5R)-2-(6-amino-2-nitropurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolane-2-carbaldehyde
• SMILES: CO[C@@]1(O)[C@H](O)[C@@H](CO)O[C@@]1(C=O)n1cnc2c(N)nc([N+](=O)[O-])nc21
• InChI: InChI=1S/C12H14N6O8/c1-25-12(22)7(21)5(2-19)26-11(12,3-20)17-4-14-6-8(13)15-10(18(23)24)16-9(6)17/h3-5,7,19,21-22H,2H2,1H3,(H2,13,15,16)/t5-,7-,11-,12+/m1/s1
• InChIKey: ZBVUDEDALTVSBU-XWWRSZOLSA-N
• XLogP: -2.74
• TPSA: 208.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.28
LogP ≤ 5	-2.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(6-amino-2-nitropurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolane-2-carbaldehyde?

The IUPAC name of (2R,3S,4R,5R)-2-(6-amino-2-nitropurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolane-2-carbaldehyde (CID 141193556) is (2R,3S,4R,5R)-2-(6-amino-2-nitropurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolane-2-carbaldehyde.

What is the SMILES notation for (2R,3S,4R,5R)-2-(6-amino-2-nitropurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolane-2-carbaldehyde?

The canonical SMILES for (2R,3S,4R,5R)-2-(6-amino-2-nitropurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolane-2-carbaldehyde is CO[C@@]1(O)[C@H](O)[C@@H](CO)O[C@@]1(C=O)n1cnc2c(N)nc([N+](=O)[O-])nc21.

What is the InChIKey of (2R,3S,4R,5R)-2-(6-amino-2-nitropurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolane-2-carbaldehyde?

The InChIKey is ZBVUDEDALTVSBU-XWWRSZOLSA-N. The full InChI is InChI=1S/C12H14N6O8/c1-25-12(22)7(21)5(2-19)26-11(12,3-20)17-4-14-6-8(13)15-10(18(23)24)16-9(6)17/h3-5,7,19,21-22H,2H2,1H3,(H2,13,15,16)/t5-,7-,11-,12+/m1/s1.

What are the key properties of (2R,3S,4R,5R)-2-(6-amino-2-nitropurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolane-2-carbaldehyde?

(2R,3S,4R,5R)-2-(6-amino-2-nitropurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolane-2-carbaldehyde has a molecular weight of 370.28 g/mol, XLogP of -2.74, 5 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R)-2-(6-amino-2-nitropurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolane-2-carbaldehyde is sourced from PubChem (CID 141193556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).