(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol

C21H29N10O13P3S3 — CID 59863553

About (2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol

(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol (PubChem CID 59863553) has the molecular formula C21H29N10O13P3S3 and a molecular weight of 818.64 g/mol. Its IUPAC name is (2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol.

Molecular Properties

• Compound Name: (2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol
• PubChem CID: 59863553
• Molecular Formula: C21H29N10O13P3S3
• Molecular Weight: 818.64 g/mol
• Exact Mass: 818.03
• IUPAC Name: (2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol
• SMILES: COP(O)(=S)OC1[C@@H](O)[C@@H](COP(O)(=S)OC2[C@@H](O)[C@@H](COP(O)(O)=S)O[C@H]2n2cnc3c(N)ncnc32)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C21H29N10O13P3S3/c1-38-46(36,49)43-14-13(33)9(42-20(14)30-6-28-10-16(22)24-4-26-18(10)30)3-40-47(37,50)44-15-12(32)8(2-39-45(34,35)48)41-21(15)31-7-29-11-17(23)25-5-27-19(11)31/h4-9,12-15,20-21,32-33H,2-3H2,1H3,(H,36,49)(H,37,50)(H2,22,24,26)(H2,23,25,27)(H2,34,35,48)/t8-,9-,12+,13+,14?,15?,20-,21-,46?,47?/m1/s1
• InChIKey: SFZWBYLRIGUQHS-AXYFZBCASA-N
• XLogP: -1.56
• TPSA: 325.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.64
LogP ≤ 5	-1.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol?

The IUPAC name of (2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol (CID 59863553) is (2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol.

What is the SMILES notation for (2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol?

The canonical SMILES for (2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol is COP(O)(=S)OC1[C@@H](O)[C@@H](COP(O)(=S)OC2[C@@H](O)[C@@H](COP(O)(O)=S)O[C@H]2n2cnc3c(N)ncnc32)O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of (2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol?

The InChIKey is SFZWBYLRIGUQHS-AXYFZBCASA-N. The full InChI is InChI=1S/C21H29N10O13P3S3/c1-38-46(36,49)43-14-13(33)9(42-20(14)30-6-28-10-16(22)24-4-26-18(10)30)3-40-47(37,50)44-15-12(32)8(2-39-45(34,35)48)41-21(15)31-7-29-11-17(23)25-5-27-19(11)31/h4-9,12-15,20-21,32-33H,2-3H2,1H3,(H,36,49)(H,37,50)(H2,22,24,26)(H2,23,25,27)(H2,34,35,48)/t8-,9-,12+,13+,14?,15?,20-,21-,46?,47?/m1/s1.

What are the key properties of (2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol?

(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol has a molecular weight of 818.64 g/mol, XLogP of -1.56, 13 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol is sourced from PubChem (CID 59863553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).