[[(2R,3S,4R)-5-[2-amino-5-[2-(4-chlorophenoxy)ethyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

C29H35ClN9O19P3 — CID 139335737

About [[(2R,3S,4R)-5-[2-amino-5-[2-(4-chlorophenoxy)ethyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

[[(2R,3S,4R)-5-[2-amino-5-[2-(4-chlorophenoxy)ethyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 139335737) has the molecular formula C29H35ClN9O19P3 and a molecular weight of 942.02 g/mol. Its IUPAC name is [[(2R,3S,4R)-5-[2-amino-5-[2-(4-chlorophenoxy)ethyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R)-5-[2-amino-5-[2-(4-chlorophenoxy)ethyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 139335737
• Molecular Formula: C29H35ClN9O19P3
• Molecular Weight: 942.02 g/mol
• Exact Mass: 941.10
• IUPAC Name: [[(2R,3S,4R)-5-[2-amino-5-[2-(4-chlorophenoxy)ethyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: Nc1nc2c(ncn2[C@@H]2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3OC(c4cn(CCOc5ccc(Cl)cc5)c5c(=O)[nH]c(N)nc45)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C29H35ClN9O19P3/c30-11-1-3-12(4-2-11)52-6-5-38-7-13(16-18(38)26(45)37-28(31)34-16)23-21(42)19(40)14(55-23)8-53-59(46,47)57-61(50,51)58-60(48,49)54-9-15-20(41)22(43)27(56-15)39-10-33-17-24(39)35-29(32)36-25(17)44/h1-4,7,10,14-15,19-23,27,40-43H,5-6,8-9H2,(H,46,47)(H,48,49)(H,50,51)(H3,31,34,37,45)(H3,32,35,36,44)/t14-,15?,19-,20-,21-,22-,23?,27-/m1/s1
• InChIKey: AUDXPNZEMMEGRX-HZIUNSIUSA-N
• XLogP: -1.10
• TPSA: 423.72 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.02
LogP ≤ 5	-1.10
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R)-5-[2-amino-5-[2-(4-chlorophenoxy)ethyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R)-5-[2-amino-5-[2-(4-chlorophenoxy)ethyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 139335737) is [[(2R,3S,4R)-5-[2-amino-5-[2-(4-chlorophenoxy)ethyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R)-5-[2-amino-5-[2-(4-chlorophenoxy)ethyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R)-5-[2-amino-5-[2-(4-chlorophenoxy)ethyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is Nc1nc2c(ncn2[C@@H]2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3OC(c4cn(CCOc5ccc(Cl)cc5)c5c(=O)[nH]c(N)nc45)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1.

What is the InChIKey of [[(2R,3S,4R)-5-[2-amino-5-[2-(4-chlorophenoxy)ethyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The InChIKey is AUDXPNZEMMEGRX-HZIUNSIUSA-N. The full InChI is InChI=1S/C29H35ClN9O19P3/c30-11-1-3-12(4-2-11)52-6-5-38-7-13(16-18(38)26(45)37-28(31)34-16)23-21(42)19(40)14(55-23)8-53-59(46,47)57-61(50,51)58-60(48,49)54-9-15-20(41)22(43)27(56-15)39-10-33-17-24(39)35-29(32)36-25(17)44/h1-4,7,10,14-15,19-23,27,40-43H,5-6,8-9H2,(H,46,47)(H,48,49)(H,50,51)(H3,31,34,37,45)(H3,32,35,36,44)/t14-,15?,19-,20-,21-,22-,23?,27-/m1/s1.

What are the key properties of [[(2R,3S,4R)-5-[2-amino-5-[2-(4-chlorophenoxy)ethyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

[[(2R,3S,4R)-5-[2-amino-5-[2-(4-chlorophenoxy)ethyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 942.02 g/mol, XLogP of -1.10, 16 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R)-5-[2-amino-5-[2-(4-chlorophenoxy)ethyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 139335737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).