[(1S,3R,4S)-7-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid

C22H28N10O13P2 — CID 174104210

About [(1S,3R,4S)-7-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid

[(1S,3R,4S)-7-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid (PubChem CID 174104210) has the molecular formula C22H28N10O13P2 and a molecular weight of 702.47 g/mol. Its IUPAC name is [(1S,3R,4S)-7-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid.

Molecular Properties

• Compound Name: [(1S,3R,4S)-7-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid
• PubChem CID: 174104210
• Molecular Formula: C22H28N10O13P2
• Molecular Weight: 702.47 g/mol
• Exact Mass: 702.13
• IUPAC Name: [(1S,3R,4S)-7-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid
• SMILES: CP(=O)(O)OC[C@@]12CO[C@@H](C1OP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](O)C1O)[C@H](n1cnc3c(N)ncnc31)O2
• InChI: InChI=1S/C22H28N10O13P2/c1-46(36,37)42-4-22-3-40-13(20(44-22)31-6-27-9-15(23)25-5-26-16(9)31)14(22)45-47(38,39)41-2-8-11(33)12(34)19(43-8)32-7-28-10-17(32)29-21(24)30-18(10)35/h5-8,11-14,19-20,33-34H,2-4H2,1H3,(H,36,37)(H,38,39)(H2,23,25,26)(H3,24,29,30,35)/t8-,11?,12+,13+,14?,19-,20-,22+/m1/s1
• InChIKey: DDBCNEPNLLEATI-HWMRPXSVSA-N
• XLogP: -2.26
• TPSA: 329.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.47
LogP ≤ 5	-2.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S)-7-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid?

The IUPAC name of [(1S,3R,4S)-7-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid (CID 174104210) is [(1S,3R,4S)-7-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid.

What is the SMILES notation for [(1S,3R,4S)-7-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid?

The canonical SMILES for [(1S,3R,4S)-7-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid is CP(=O)(O)OC[C@@]12CO[C@@H](C1OP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](O)C1O)[C@H](n1cnc3c(N)ncnc31)O2.

What is the InChIKey of [(1S,3R,4S)-7-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid?

The InChIKey is DDBCNEPNLLEATI-HWMRPXSVSA-N. The full InChI is InChI=1S/C22H28N10O13P2/c1-46(36,37)42-4-22-3-40-13(20(44-22)31-6-27-9-15(23)25-5-26-16(9)31)14(22)45-47(38,39)41-2-8-11(33)12(34)19(43-8)32-7-28-10-17(32)29-21(24)30-18(10)35/h5-8,11-14,19-20,33-34H,2-4H2,1H3,(H,36,37)(H,38,39)(H2,23,25,26)(H3,24,29,30,35)/t8-,11?,12+,13+,14?,19-,20-,22+/m1/s1.

What are the key properties of [(1S,3R,4S)-7-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid?

[(1S,3R,4S)-7-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid has a molecular weight of 702.47 g/mol, XLogP of -2.26, 10 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,4S)-7-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid is sourced from PubChem (CID 174104210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).