(2R,4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-[(4-nitrophenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

C17H17N6O8P — CID 90678747

About (2R,4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-[(4-nitrophenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

(2R,4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-[(4-nitrophenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol (PubChem CID 90678747) has the molecular formula C17H17N6O8P and a molecular weight of 464.33 g/mol. Its IUPAC name is (2R,4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-[(4-nitrophenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol.

Molecular Properties

• Compound Name: (2R,4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-[(4-nitrophenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
• PubChem CID: 90678747
• Molecular Formula: C17H17N6O8P
• Molecular Weight: 464.33 g/mol
• Exact Mass: 464.08
• IUPAC Name: (2R,4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-[(4-nitrophenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(OCc3ccc([N+](=O)[O-])cc3)O[C@H]2[C@H]1O
• InChI: InChI=1S/C17H17N6O8P/c18-15-12-16(20-7-19-15)22(8-21-12)17-13(24)14-11(30-17)6-29-32(27,31-14)28-5-9-1-3-10(4-2-9)23(25)26/h1-4,7-8,11,13-14,17,24H,5-6H2,(H2,18,19,20)/t11-,13-,14-,17-,32-/m1/s1
• InChIKey: WBLNHPUJDGAYLB-XVLJZMFLSA-N
• XLogP: 1.32
• TPSA: 186.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.33
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-[(4-nitrophenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?

The IUPAC name of (2R,4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-[(4-nitrophenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol (CID 90678747) is (2R,4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-[(4-nitrophenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol.

What is the SMILES notation for (2R,4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-[(4-nitrophenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?

The canonical SMILES for (2R,4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-[(4-nitrophenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol is Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(OCc3ccc([N+](=O)[O-])cc3)O[C@H]2[C@H]1O.

What is the InChIKey of (2R,4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-[(4-nitrophenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?

The InChIKey is WBLNHPUJDGAYLB-XVLJZMFLSA-N. The full InChI is InChI=1S/C17H17N6O8P/c18-15-12-16(20-7-19-15)22(8-21-12)17-13(24)14-11(30-17)6-29-32(27,31-14)28-5-9-1-3-10(4-2-9)23(25)26/h1-4,7-8,11,13-14,17,24H,5-6H2,(H2,18,19,20)/t11-,13-,14-,17-,32-/m1/s1.

What are the key properties of (2R,4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-[(4-nitrophenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?

(2R,4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-[(4-nitrophenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol has a molecular weight of 464.33 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-[(4-nitrophenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol is sourced from PubChem (CID 90678747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).