[[(2R,3S)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid

C21H29N10O13P3 — CID 170295522

About [[(2R,3S)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid

[[(2R,3S)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid (PubChem CID 170295522) has the molecular formula C21H29N10O13P3 and a molecular weight of 722.44 g/mol. Its IUPAC name is [[(2R,3S)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid.

Molecular Properties

• Compound Name: [[(2R,3S)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
• PubChem CID: 170295522
• Molecular Formula: C21H29N10O13P3
• Molecular Weight: 722.44 g/mol
• Exact Mass: 722.11
• IUPAC Name: [[(2R,3S)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
• SMILES: CP(=O)(O)OP(=O)(O)OC[C@H]1OC(n2cnc3c(N)ncnc32)C[C@@H]1OP(=O)(O)OC[C@@H]1CC[C@H](n2cnc3c(=O)[nH]c(N)nc32)O1
• InChI: InChI=1S/C21H29N10O13P3/c1-45(33,34)44-47(37,38)40-6-12-11(4-14(42-12)31-8-26-15-17(22)24-7-25-18(15)31)43-46(35,36)39-5-10-2-3-13(41-10)30-9-27-16-19(30)28-21(23)29-20(16)32/h7-14H,2-6H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H2,22,24,25)(H3,23,28,29,32)/t10-,11-,12+,13+,14?/m0/s1
• InChIKey: DJPSOARMQFGOHW-UKIXVXPJSA-N
• XLogP: 0.54
• TPSA: 326.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.44
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[(2R,3S)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid (CID 170295522) is [[(2R,3S)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid.

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

The canonical SMILES for [[(2R,3S)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid is CP(=O)(O)OP(=O)(O)OC[C@H]1OC(n2cnc3c(N)ncnc32)C[C@@H]1OP(=O)(O)OC[C@@H]1CC[C@H](n2cnc3c(=O)[nH]c(N)nc32)O1.

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

The InChIKey is DJPSOARMQFGOHW-UKIXVXPJSA-N. The full InChI is InChI=1S/C21H29N10O13P3/c1-45(33,34)44-47(37,38)40-6-12-11(4-14(42-12)31-8-26-15-17(22)24-7-25-18(15)31)43-46(35,36)39-5-10-2-3-13(41-10)30-9-27-16-19(30)28-21(23)29-20(16)32/h7-14H,2-6H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H2,22,24,25)(H3,23,28,29,32)/t10-,11-,12+,13+,14?/m0/s1.

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

[[(2R,3S)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid has a molecular weight of 722.44 g/mol, XLogP of 0.54, 12 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid is sourced from PubChem (CID 170295522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).