[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl] phosphono hydrogen phosphate

C30H39N15O22P5S3- — CID 146031709

About [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl] phosphono hydrogen phosphate

[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl] phosphono hydrogen phosphate (PubChem CID 146031709) has the molecular formula C30H39N15O22P5S3- and a molecular weight of 1212.80 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl] phosphono hydrogen phosphate
• PubChem CID: 146031709
• Molecular Formula: C30H39N15O22P5S3-
• Molecular Weight: 1212.80 g/mol
• Exact Mass: 1212.02
• IUPAC Name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl] phosphono hydrogen phosphate
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(=S)O[C@@H]2[C@H](O)[C@@H](COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](COP([O-])(=S)OP(=O)(O)OP(=O)(O)O)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C30H40N15O22P5S3/c31-22-13-25(37-4-34-22)43(7-40-13)28-19(49)16(46)10(61-28)1-58-70(55,73)64-20-17(47)11(62-29(20)44-8-41-14-23(32)35-5-38-26(14)44)2-59-71(56,74)65-21-18(48)12(3-60-72(57,75)67-69(53,54)66-68(50,51)52)63-30(21)45-9-42-15-24(33)36-6-39-27(15)45/h4-12,16-21,28-30,46-49H,1-3H2,(H,53,54)(H,55,73)(H,56,74)(H,57,75)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)(H2,50,51,52)/p-1/t10-,11-,12-,16-,17-,18-,19-,20-,21-,28-,29-,30-,70?,71?,72?/m1/s1
• InChIKey: VKKTZZIWCKJVIX-NLBMJBRWSA-M
• XLogP: -3.55
• TPSA: 540.43 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 35
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1212.80
LogP ≤ 5	-3.55
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl] phosphono hydrogen phosphate (CID 146031709) is [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl] phosphono hydrogen phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(=S)O[C@@H]2[C@H](O)[C@@H](COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](COP([O-])(=S)OP(=O)(O)OP(=O)(O)O)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O.

What is the InChIKey of [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl] phosphono hydrogen phosphate?

The InChIKey is VKKTZZIWCKJVIX-NLBMJBRWSA-M. The full InChI is InChI=1S/C30H40N15O22P5S3/c31-22-13-25(37-4-34-22)43(7-40-13)28-19(49)16(46)10(61-28)1-58-70(55,73)64-20-17(47)11(62-29(20)44-8-41-14-23(32)35-5-38-26(14)44)2-59-71(56,74)65-21-18(48)12(3-60-72(57,75)67-69(53,54)66-68(50,51)52)63-30(21)45-9-42-15-24(33)36-6-39-27(15)45/h4-12,16-21,28-30,46-49H,1-3H2,(H,53,54)(H,55,73)(H,56,74)(H,57,75)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)(H2,50,51,52)/p-1/t10-,11-,12-,16-,17-,18-,19-,20-,21-,28-,29-,30-,70?,71?,72?/m1/s1.

What are the key properties of [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl] phosphono hydrogen phosphate?

[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl] phosphono hydrogen phosphate has a molecular weight of 1212.80 g/mol, XLogP of -3.55, 20 rotatable bonds, 12 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl] phosphono hydrogen phosphate is sourced from PubChem (CID 146031709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).