[[(2R,4S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-4-[2-[(5-tert-butyl-2-methyl-1H-pyrazol-2-ium-3-yl)methylamino]-2-oxoethoxy]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C21H34N8O14P3S+ — CID 123973738

About [[(2R,4S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-4-[2-[(5-tert-butyl-2-methyl-1H-pyrazol-2-ium-3-yl)methylamino]-2-oxoethoxy]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,4S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-4-[2-[(5-tert-butyl-2-methyl-1H-pyrazol-2-ium-3-yl)methylamino]-2-oxoethoxy]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 123973738) has the molecular formula C21H34N8O14P3S+ and a molecular weight of 747.53 g/mol. Its IUPAC name is [[(2R,4S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-4-[2-[(5-tert-butyl-2-methyl-1H-pyrazol-2-ium-3-yl)methylamino]-2-oxoethoxy]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,4S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-4-[2-[(5-tert-butyl-2-methyl-1H-pyrazol-2-ium-3-yl)methylamino]-2-oxoethoxy]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 123973738
• Molecular Formula: C21H34N8O14P3S+
• Molecular Weight: 747.53 g/mol
• Exact Mass: 747.11
• IUPAC Name: [[(2R,4S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-4-[2-[(5-tert-butyl-2-methyl-1H-pyrazol-2-ium-3-yl)methylamino]-2-oxoethoxy]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C[n+]1[nH]c(C(C)(C)C)cc1CNC(=O)CO[C@H]1C(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(=S)nc(N)[nH]c21
• InChI: InChI=1S/C21H33N8O14P3S/c1-21(2,3)12-5-10(28(4)27-12)6-23-13(30)8-39-16-15(31)11(7-40-45(35,36)43-46(37,38)42-44(32,33)34)41-19(16)29-9-24-14-17(29)25-20(22)26-18(14)47/h5,9,11,15-16,19,31H,6-8H2,1-4H3,(H8,22,23,25,26,30,32,33,34,35,36,37,38,47)/p+1/t11-,15?,16+,19-/m1/s1
• InChIKey: ALRMBDHMLLGUOY-VWEVLOBGSA-O
• XLogP: -0.18
• TPSA: 319.80 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	747.53
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,4S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-4-[2-[(5-tert-butyl-2-methyl-1H-pyrazol-2-ium-3-yl)methylamino]-2-oxoethoxy]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,4S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-4-[2-[(5-tert-butyl-2-methyl-1H-pyrazol-2-ium-3-yl)methylamino]-2-oxoethoxy]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 123973738) is [[(2R,4S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-4-[2-[(5-tert-butyl-2-methyl-1H-pyrazol-2-ium-3-yl)methylamino]-2-oxoethoxy]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,4S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-4-[2-[(5-tert-butyl-2-methyl-1H-pyrazol-2-ium-3-yl)methylamino]-2-oxoethoxy]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,4S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-4-[2-[(5-tert-butyl-2-methyl-1H-pyrazol-2-ium-3-yl)methylamino]-2-oxoethoxy]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C[n+]1[nH]c(C(C)(C)C)cc1CNC(=O)CO[C@H]1C(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(=S)nc(N)[nH]c21.

What is the InChIKey of [[(2R,4S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-4-[2-[(5-tert-butyl-2-methyl-1H-pyrazol-2-ium-3-yl)methylamino]-2-oxoethoxy]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is ALRMBDHMLLGUOY-VWEVLOBGSA-O. The full InChI is InChI=1S/C21H33N8O14P3S/c1-21(2,3)12-5-10(28(4)27-12)6-23-13(30)8-39-16-15(31)11(7-40-45(35,36)43-46(37,38)42-44(32,33)34)41-19(16)29-9-24-14-17(29)25-20(22)26-18(14)47/h5,9,11,15-16,19,31H,6-8H2,1-4H3,(H8,22,23,25,26,30,32,33,34,35,36,37,38,47)/p+1/t11-,15?,16+,19-/m1/s1.

What are the key properties of [[(2R,4S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-4-[2-[(5-tert-butyl-2-methyl-1H-pyrazol-2-ium-3-yl)methylamino]-2-oxoethoxy]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,4S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-4-[2-[(5-tert-butyl-2-methyl-1H-pyrazol-2-ium-3-yl)methylamino]-2-oxoethoxy]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 747.53 g/mol, XLogP of -0.18, 13 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-4-[2-[(5-tert-butyl-2-methyl-1H-pyrazol-2-ium-3-yl)methylamino]-2-oxoethoxy]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 123973738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).