(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2-dihydroxyphosphinothioyloxypropoxy]-hydroxyphosphinothioyl]oxymethyl]oxolane-3,4-diol

C23H33N10O15P3S3 — CID 102243809

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2-dihydroxyphosphinothioyloxypropoxy]-hydroxyphosphinothioyl]oxymethyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2-dihydroxyphosphinothioyloxypropoxy]-hydroxyphosphinothioyl]oxymethyl]oxolane-3,4-diol (PubChem CID 102243809) has the molecular formula C23H33N10O15P3S3 and a molecular weight of 878.69 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2-dihydroxyphosphinothioyloxypropoxy]-hydroxyphosphinothioyl]oxymethyl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2-dihydroxyphosphinothioyloxypropoxy]-hydroxyphosphinothioyl]oxymethyl]oxolane-3,4-diol
• PubChem CID: 102243809
• Molecular Formula: C23H33N10O15P3S3
• Molecular Weight: 878.69 g/mol
• Exact Mass: 878.05
• IUPAC Name: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2-dihydroxyphosphinothioyloxypropoxy]-hydroxyphosphinothioyl]oxymethyl]oxolane-3,4-diol
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(=S)OCC(COP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)OP(O)(O)=S)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C23H33N10O15P3S3/c24-18-12-20(28-5-26-18)32(7-30-12)22-16(36)14(34)10(46-22)3-44-50(40,53)42-1-9(48-49(38,39)52)2-43-51(41,54)45-4-11-15(35)17(37)23(47-11)33-8-31-13-19(25)27-6-29-21(13)33/h5-11,14-17,22-23,34-37H,1-4H2,(H,40,53)(H,41,54)(H2,24,26,28)(H2,25,27,29)(H2,38,39,52)/t9?,10-,11-,14-,15-,16-,17-,22-,23-,50?,51?/m1/s1
• InChIKey: ZEUCQIKJOSFPPZ-WXDQSIDJSA-N
• XLogP: -2.84
• TPSA: 365.69 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.69
LogP ≤ 5	-2.84
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2-dihydroxyphosphinothioyloxypropoxy]-hydroxyphosphinothioyl]oxymethyl]oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2-dihydroxyphosphinothioyloxypropoxy]-hydroxyphosphinothioyl]oxymethyl]oxolane-3,4-diol (CID 102243809) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2-dihydroxyphosphinothioyloxypropoxy]-hydroxyphosphinothioyl]oxymethyl]oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2-dihydroxyphosphinothioyloxypropoxy]-hydroxyphosphinothioyl]oxymethyl]oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2-dihydroxyphosphinothioyloxypropoxy]-hydroxyphosphinothioyl]oxymethyl]oxolane-3,4-diol is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(=S)OCC(COP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)OP(O)(O)=S)[C@@H](O)[C@H]1O.

What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2-dihydroxyphosphinothioyloxypropoxy]-hydroxyphosphinothioyl]oxymethyl]oxolane-3,4-diol?

The InChIKey is ZEUCQIKJOSFPPZ-WXDQSIDJSA-N. The full InChI is InChI=1S/C23H33N10O15P3S3/c24-18-12-20(28-5-26-18)32(7-30-12)22-16(36)14(34)10(46-22)3-44-50(40,53)42-1-9(48-49(38,39)52)2-43-51(41,54)45-4-11-15(35)17(37)23(47-11)33-8-31-13-19(25)27-6-29-21(13)33/h5-11,14-17,22-23,34-37H,1-4H2,(H,40,53)(H,41,54)(H2,24,26,28)(H2,25,27,29)(H2,38,39,52)/t9?,10-,11-,14-,15-,16-,17-,22-,23-,50?,51?/m1/s1.

What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2-dihydroxyphosphinothioyloxypropoxy]-hydroxyphosphinothioyl]oxymethyl]oxolane-3,4-diol?

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2-dihydroxyphosphinothioyloxypropoxy]-hydroxyphosphinothioyl]oxymethyl]oxolane-3,4-diol has a molecular weight of 878.69 g/mol, XLogP of -2.84, 16 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2-dihydroxyphosphinothioyloxypropoxy]-hydroxyphosphinothioyl]oxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 102243809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).