2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-3H-purine-6-thione

C20H26N10O10P2S4 — CID 170732537

About 2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-3H-purine-6-thione

2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-3H-purine-6-thione (PubChem CID 170732537) has the molecular formula C20H26N10O10P2S4 and a molecular weight of 756.70 g/mol. Its IUPAC name is 2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-3H-purine-6-thione.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-3H-purine-6-thione
• PubChem CID: 170732537
• Molecular Formula: C20H26N10O10P2S4
• Molecular Weight: 756.70 g/mol
• Exact Mass: 756.02
• IUPAC Name: 2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-3H-purine-6-thione
• SMILES: Nc1nc(=S)c2ncn([C@@H]3O[C@H](COP(O)(O)=S)C(OP(O)(=S)OC[C@H]4O[C@@H](n5cnc6c(=S)nc(N)[nH]c65)CC4O)C3O)c2[nH]1
• InChI: InChI=1S/C20H26N10O10P2S4/c21-19-25-14-10(16(43)27-19)23-4-29(14)9-1-6(31)7(38-9)2-37-42(35,46)40-13-8(3-36-41(33,34)45)39-18(12(13)32)30-5-24-11-15(30)26-20(22)28-17(11)44/h4-9,12-13,18,31-32H,1-3H2,(H,35,46)(H2,33,34,45)(H3,21,25,27,43)(H3,22,26,28,44)/t6?,7-,8-,9-,12?,13?,18-,42?/m1/s1
• InChIKey: ZZHKSUVVBASWJS-XSFJCPGHSA-N
• XLogP: -0.09
• TPSA: 292.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.70
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-3H-purine-6-thione?

The IUPAC name of 2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-3H-purine-6-thione (CID 170732537) is 2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-3H-purine-6-thione.

What is the SMILES notation for 2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-3H-purine-6-thione?

The canonical SMILES for 2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-3H-purine-6-thione is Nc1nc(=S)c2ncn([C@@H]3O[C@H](COP(O)(O)=S)C(OP(O)(=S)OC[C@H]4O[C@@H](n5cnc6c(=S)nc(N)[nH]c65)CC4O)C3O)c2[nH]1.

What is the InChIKey of 2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-3H-purine-6-thione?

The InChIKey is ZZHKSUVVBASWJS-XSFJCPGHSA-N. The full InChI is InChI=1S/C20H26N10O10P2S4/c21-19-25-14-10(16(43)27-19)23-4-29(14)9-1-6(31)7(38-9)2-37-42(35,46)40-13-8(3-36-41(33,34)45)39-18(12(13)32)30-5-24-11-15(30)26-20(22)28-17(11)44/h4-9,12-13,18,31-32H,1-3H2,(H,35,46)(H2,33,34,45)(H3,21,25,27,43)(H3,22,26,28,44)/t6?,7-,8-,9-,12?,13?,18-,42?/m1/s1.

What are the key properties of 2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-3H-purine-6-thione?

2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-3H-purine-6-thione has a molecular weight of 756.70 g/mol, XLogP of -0.09, 10 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-3H-purine-6-thione is sourced from PubChem (CID 170732537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).