[[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-phosphonooxyoxolan-2-yl]-phosphonooxymethyl]phosphonic acid

C20H28N10O20P4 — CID 136626356

About [[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-phosphonooxyoxolan-2-yl]-phosphonooxymethyl]phosphonic acid

[[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-phosphonooxyoxolan-2-yl]-phosphonooxymethyl]phosphonic acid (PubChem CID 136626356) has the molecular formula C20H28N10O20P4 and a molecular weight of 852.39 g/mol. Its IUPAC name is [[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-phosphonooxyoxolan-2-yl]-phosphonooxymethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-phosphonooxyoxolan-2-yl]-phosphonooxymethyl]phosphonic acid
• PubChem CID: 136626356
• Molecular Formula: C20H28N10O20P4
• Molecular Weight: 852.39 g/mol
• Exact Mass: 852.04
• IUPAC Name: [[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-phosphonooxyoxolan-2-yl]-phosphonooxymethyl]phosphonic acid
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](C(OP(=O)(O)O)P(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C20H28N10O20P4/c21-13-6-14(24-2-23-13)29(3-25-6)17-9(32)8(31)5(46-17)1-45-54(43,44)49-11-10(48-52(37,38)39)12(19(51(34,35)36)50-53(40,41)42)47-18(11)30-4-26-7-15(30)27-20(22)28-16(7)33/h2-5,8-12,17-19,31-32H,1H2,(H,43,44)(H2,21,23,24)(H2,34,35,36)(H2,37,38,39)(H2,40,41,42)(H3,22,27,28,33)/t5-,8-,9-,10+,11-,12+,17-,18-,19?/m1/s1
• InChIKey: HFXUKXXCUCSZJO-OHCZRJJRSA-N
• XLogP: -3.77
• TPSA: 464.94 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.39
LogP ≤ 5	-3.77
H-Bond Donors ≤ 5	12
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 [[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-phosphonooxyoxolan-2-yl]-phosphonooxymethyl]phosphonic acid?

The IUPAC name of [[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-phosphonooxyoxolan-2-yl]-phosphonooxymethyl]phosphonic acid (CID 136626356) is [[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-phosphonooxyoxolan-2-yl]-phosphonooxymethyl]phosphonic acid.

What is the SMILES notation for [[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-phosphonooxyoxolan-2-yl]-phosphonooxymethyl]phosphonic acid?

The canonical SMILES for [[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-phosphonooxyoxolan-2-yl]-phosphonooxymethyl]phosphonic acid is Nc1nc2c(ncn2[C@@H]2O[C@H](C(OP(=O)(O)O)P(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c(=O)[nH]1.

What is the InChIKey of [[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-phosphonooxyoxolan-2-yl]-phosphonooxymethyl]phosphonic acid?

The InChIKey is HFXUKXXCUCSZJO-OHCZRJJRSA-N. The full InChI is InChI=1S/C20H28N10O20P4/c21-13-6-14(24-2-23-13)29(3-25-6)17-9(32)8(31)5(46-17)1-45-54(43,44)49-11-10(48-52(37,38)39)12(19(51(34,35)36)50-53(40,41)42)47-18(11)30-4-26-7-15(30)27-20(22)28-16(7)33/h2-5,8-12,17-19,31-32H,1H2,(H,43,44)(H2,21,23,24)(H2,34,35,36)(H2,37,38,39)(H2,40,41,42)(H3,22,27,28,33)/t5-,8-,9-,10+,11-,12+,17-,18-,19?/m1/s1.

What are the key properties of [[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-phosphonooxyoxolan-2-yl]-phosphonooxymethyl]phosphonic acid?

[[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-phosphonooxyoxolan-2-yl]-phosphonooxymethyl]phosphonic acid has a molecular weight of 852.39 g/mol, XLogP of -3.77, 13 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-phosphonooxyoxolan-2-yl]-phosphonooxymethyl]phosphonic acid is sourced from PubChem (CID 136626356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).