[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[4-[[4-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]phenyl]diazenyl]phenyl]methoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

C54H62N22O26P4 — CID 135566312

About [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[4-[[4-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]phenyl]diazenyl]phenyl]methoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[4-[[4-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]phenyl]diazenyl]phenyl]methoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 135566312) has the molecular formula C54H62N22O26P4 and a molecular weight of 1559.11 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[4-[[4-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]phenyl]diazenyl]phenyl]methoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[4-[[4-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]phenyl]diazenyl]phenyl]methoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 135566312
• Molecular Formula: C54H62N22O26P4
• Molecular Weight: 1559.11 g/mol
• Exact Mass: 1558.32
• IUPAC Name: [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[4-[[4-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]phenyl]diazenyl]phenyl]methoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OCc3ccc(/N=N/c4ccc(COP(=O)(O)OC[C@H]5O[C@@H](n6cnc7c(=O)[nH]c(N)nc76)C[C@@H]5OP(=O)(O)OC[C@H]5O[C@@H](n6cnc7c(=O)[nH]c(N)nc76)C[C@@H]5O)cc4)cc3)[C@@H](CO)O2)c(=O)[nH]1
• InChI: InChI=1S/C54H62N22O26P4/c55-51-63-43-39(47(79)67-51)59-19-73(43)35-9-27(78)32(97-35)16-94-105(87,88)102-29-11-37(75-21-61-41-45(75)65-53(57)69-49(41)81)98-33(29)17-93-103(83,84)91-14-23-1-5-25(6-2-23)71-72-26-7-3-24(4-8-26)15-92-104(85,86)101-30-12-38(76-22-62-42-46(76)66-54(58)70-50(42)82)99-34(30)18-95-106(89,90)100-28-10-36(96-31(28)13-77)74-20-60-40-44(74)64-52(56)68-48(40)80/h1-8,19-22,27-38,77-78H,9-18H2,(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H3,55,63,67,79)(H3,56,64,68,80)(H3,57,65,69,81)(H3,58,66,70,82)/b72-71+/t27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+/m0/s1
• InChIKey: PNOMVJDBHWOECV-GOAQVTHOSA-N
• XLogP: 1.11
• TPSA: 683.50 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 40
• Rotatable Bonds: 28
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1559.11
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[4-[[4-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]phenyl]diazenyl]phenyl]methoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[4-[[4-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]phenyl]diazenyl]phenyl]methoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 135566312) is [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[4-[[4-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]phenyl]diazenyl]phenyl]methoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[4-[[4-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]phenyl]diazenyl]phenyl]methoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[4-[[4-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]phenyl]diazenyl]phenyl]methoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate is Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OCc3ccc(/N=N/c4ccc(COP(=O)(O)OC[C@H]5O[C@@H](n6cnc7c(=O)[nH]c(N)nc76)C[C@@H]5OP(=O)(O)OC[C@H]5O[C@@H](n6cnc7c(=O)[nH]c(N)nc76)C[C@@H]5O)cc4)cc3)[C@@H](CO)O2)c(=O)[nH]1.

What is the InChIKey of [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[4-[[4-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]phenyl]diazenyl]phenyl]methoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is PNOMVJDBHWOECV-GOAQVTHOSA-N. The full InChI is InChI=1S/C54H62N22O26P4/c55-51-63-43-39(47(79)67-51)59-19-73(43)35-9-27(78)32(97-35)16-94-105(87,88)102-29-11-37(75-21-61-41-45(75)65-53(57)69-49(41)81)98-33(29)17-93-103(83,84)91-14-23-1-5-25(6-2-23)71-72-26-7-3-24(4-8-26)15-92-104(85,86)101-30-12-38(76-22-62-42-46(76)66-54(58)70-50(42)82)99-34(30)18-95-106(89,90)100-28-10-36(96-31(28)13-77)74-20-60-40-44(74)64-52(56)68-48(40)80/h1-8,19-22,27-38,77-78H,9-18H2,(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H3,55,63,67,79)(H3,56,64,68,80)(H3,57,65,69,81)(H3,58,66,70,82)/b72-71+/t27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[4-[[4-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]phenyl]diazenyl]phenyl]methoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[4-[[4-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]phenyl]diazenyl]phenyl]methoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 1559.11 g/mol, XLogP of 1.11, 28 rotatable bonds, 14 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[4-[[4-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]phenyl]diazenyl]phenyl]methoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 135566312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).