2-amino-9-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]-1H-purin-6-one

C11H17N5O8P2S2 — CID 166508373

About 2-amino-9-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]-1H-purin-6-one (PubChem CID 166508373) has the molecular formula C11H17N5O8P2S2 and a molecular weight of 473.37 g/mol. Its IUPAC name is 2-amino-9-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]-1H-purin-6-one
• PubChem CID: 166508373
• Molecular Formula: C11H17N5O8P2S2
• Molecular Weight: 473.37 g/mol
• Exact Mass: 473.00
• IUPAC Name: 2-amino-9-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]-1H-purin-6-one
• SMILES: COP(O)(=S)O[C@@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(O)(O)=S
• InChI: InChI=1S/C11H17N5O8P2S2/c1-21-26(20,28)24-5-2-7(23-6(5)3-22-25(18,19)27)16-4-13-8-9(16)14-11(12)15-10(8)17/h4-7H,2-3H2,1H3,(H,20,28)(H2,18,19,27)(H3,12,14,15,17)/t5-,6-,7-,26?/m1/s1
• InChIKey: RPMUHPZALBYBRJ-UVHNCSEISA-N
• XLogP: -0.54
• TPSA: 187.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.37
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]-1H-purin-6-one (CID 166508373) is 2-amino-9-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]-1H-purin-6-one is COP(O)(=S)O[C@@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(O)(O)=S.

What is the InChIKey of 2-amino-9-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]-1H-purin-6-one?

The InChIKey is RPMUHPZALBYBRJ-UVHNCSEISA-N. The full InChI is InChI=1S/C11H17N5O8P2S2/c1-21-26(20,28)24-5-2-7(23-6(5)3-22-25(18,19)27)16-4-13-8-9(16)14-11(12)15-10(8)17/h4-7H,2-3H2,1H3,(H,20,28)(H2,18,19,27)(H3,12,14,15,17)/t5-,6-,7-,26?/m1/s1.

What are the key properties of 2-amino-9-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]-1H-purin-6-one?

2-amino-9-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]-1H-purin-6-one has a molecular weight of 473.37 g/mol, XLogP of -0.54, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 166508373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).