[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(dioxido)-λ5-phosphanylidene]amino]phosphinate

C10H13N6O9P2-3 — CID 23278980

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(dioxido)-λ5-phosphanylidene]amino]phosphinate

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(dioxido)-λ5-phosphanylidene]amino]phosphinate (PubChem CID 23278980) has the molecular formula C10H13N6O9P2-3 and a molecular weight of 423.20 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(dioxido)-λ5-phosphanylidene]amino]phosphinate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(dioxido)-λ5-phosphanylidene]amino]phosphinate
• PubChem CID: 23278980
• Molecular Formula: C10H13N6O9P2-3
• Molecular Weight: 423.20 g/mol
• Exact Mass: 423.02
• IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(dioxido)-λ5-phosphanylidene]amino]phosphinate
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])N=P([O-])([O-])O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C10H14N6O9P2/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(25-10)1-24-27(22,23)15-26(19,20)21/h2-4,6-7,10,17-18H,1H2,(H4-2,11,12,13,19,20,21,22,23)/q-2/p-1/t4-,6-,7-,10-/m1/s1
• InChIKey: XVIAQGFXPWUDES-KQYNXXCUSA-M
• XLogP: -3.83
• TPSA: 247.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.20
LogP ≤ 5	-3.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(dioxido)-λ5-phosphanylidene]amino]phosphinate?

The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(dioxido)-λ5-phosphanylidene]amino]phosphinate (CID 23278980) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(dioxido)-λ5-phosphanylidene]amino]phosphinate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(dioxido)-λ5-phosphanylidene]amino]phosphinate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(dioxido)-λ5-phosphanylidene]amino]phosphinate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])N=P([O-])([O-])O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(dioxido)-λ5-phosphanylidene]amino]phosphinate?

The InChIKey is XVIAQGFXPWUDES-KQYNXXCUSA-M. The full InChI is InChI=1S/C10H14N6O9P2/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(25-10)1-24-27(22,23)15-26(19,20)21/h2-4,6-7,10,17-18H,1H2,(H4-2,11,12,13,19,20,21,22,23)/q-2/p-1/t4-,6-,7-,10-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(dioxido)-λ5-phosphanylidene]amino]phosphinate?

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(dioxido)-λ5-phosphanylidene]amino]phosphinate has a molecular weight of 423.20 g/mol, XLogP of -3.83, 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)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(dioxido)-λ5-phosphanylidene]amino]phosphinate is sourced from PubChem (CID 23278980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).