[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-5-methyloxolan-3-yl] hydrogen phosphate

C21H28N10O11P2S3 — CID 174317495

About [(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-5-methyloxolan-3-yl] hydrogen phosphate

[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-5-methyloxolan-3-yl] hydrogen phosphate (PubChem CID 174317495) has the molecular formula C21H28N10O11P2S3 and a molecular weight of 754.66 g/mol. Its IUPAC name is [(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-5-methyloxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-5-methyloxolan-3-yl] hydrogen phosphate
• PubChem CID: 174317495
• Molecular Formula: C21H28N10O11P2S3
• Molecular Weight: 754.66 g/mol
• Exact Mass: 754.06
• IUPAC Name: [(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-5-methyloxolan-3-yl] hydrogen phosphate
• SMILES: CC1(n2cnc3c(=S)nc(N)[nH]c32)CC(OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=S)nc(N)[nH]c43)C(O)C2O)[C@@H](COP(O)(O)=S)O1
• InChI: InChI=1S/C21H28N10O11P2S3/c1-21(31-6-25-11-15(31)27-20(23)29-17(11)46)2-7(8(41-21)3-39-44(36,37)47)42-43(34,35)38-4-9-12(32)13(33)18(40-9)30-5-24-10-14(30)26-19(22)28-16(10)45/h5-9,12-13,18,32-33H,2-4H2,1H3,(H,34,35)(H2,36,37,47)(H3,22,26,28,45)(H3,23,27,29,46)/t7?,8-,9-,12?,13?,18-,21?/m1/s1
• InChIKey: MEDLGHVOVUCYSA-WUUZSYFPSA-N
• XLogP: -0.04
• TPSA: 309.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.66
LogP ≤ 5	-0.04
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 [(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-5-methyloxolan-3-yl] hydrogen phosphate?

The IUPAC name of [(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-5-methyloxolan-3-yl] hydrogen phosphate (CID 174317495) is [(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-5-methyloxolan-3-yl] hydrogen phosphate.

What is the SMILES notation for [(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-5-methyloxolan-3-yl] hydrogen phosphate?

The canonical SMILES for [(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-5-methyloxolan-3-yl] hydrogen phosphate is CC1(n2cnc3c(=S)nc(N)[nH]c32)CC(OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=S)nc(N)[nH]c43)C(O)C2O)[C@@H](COP(O)(O)=S)O1.

What is the InChIKey of [(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-5-methyloxolan-3-yl] hydrogen phosphate?

The InChIKey is MEDLGHVOVUCYSA-WUUZSYFPSA-N. The full InChI is InChI=1S/C21H28N10O11P2S3/c1-21(31-6-25-11-15(31)27-20(23)29-17(11)46)2-7(8(41-21)3-39-44(36,37)47)42-43(34,35)38-4-9-12(32)13(33)18(40-9)30-5-24-10-14(30)26-19(22)28-16(10)45/h5-9,12-13,18,32-33H,2-4H2,1H3,(H,34,35)(H2,36,37,47)(H3,22,26,28,45)(H3,23,27,29,46)/t7?,8-,9-,12?,13?,18-,21?/m1/s1.

What are the key properties of [(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-5-methyloxolan-3-yl] hydrogen phosphate?

[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-5-methyloxolan-3-yl] hydrogen phosphate has a molecular weight of 754.66 g/mol, XLogP of -0.04, 10 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-5-methyloxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 174317495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).