[(2R,3S,4S,5S)-2-[2-[[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl]-5-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxy-oxophosphanium

C21H27N10O13P2+ — CID 174011388

About [(2R,3S,4S,5S)-2-[2-[[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl]-5-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,3S,4S,5S)-2-[2-[[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl]-5-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 174011388) has the molecular formula C21H27N10O13P2+ and a molecular weight of 689.45 g/mol. Its IUPAC name is [(2R,3S,4S,5S)-2-[2-[[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl]-5-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3S,4S,5S)-2-[2-[[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl]-5-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxy-oxophosphanium
• PubChem CID: 174011388
• Molecular Formula: C21H27N10O13P2+
• Molecular Weight: 689.45 g/mol
• Exact Mass: 689.12
• IUPAC Name: [(2R,3S,4S,5S)-2-[2-[[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl]-5-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxy-oxophosphanium
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)OCC[C@H]2O[C@@H](c3[nH]nc4c(N)ncnc34)[C@H](O)[C@@H]2O[P+](=O)O)c(=O)[nH]1
• InChI: InChI=1S/C21H26N10O13P2/c22-17-10-8(24-4-25-17)9(29-30-10)15-13(34)14(43-45(36)37)6(41-15)1-2-40-46(38,39)44-16-12(33)7(3-32)42-20(16)31-5-26-11-18(31)27-21(23)28-19(11)35/h4-7,12-16,20,32-34H,1-3H2,(H7-,22,23,24,25,27,28,29,30,35,36,37,38,39)/p+1/t6-,7-,12-,13-,14-,15+,16-,20-/m1/s1
• InChIKey: HIWXHRUSXJUDEE-YMKCBXAOSA-O
• XLogP: -2.37
• TPSA: 351.51 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.45
LogP ≤ 5	-2.37
H-Bond Donors ≤ 5	9
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,4S,5S)-2-[2-[[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl]-5-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxy-oxophosphanium?

The IUPAC name of [(2R,3S,4S,5S)-2-[2-[[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl]-5-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 174011388) is [(2R,3S,4S,5S)-2-[2-[[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl]-5-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxy-oxophosphanium.

What is the SMILES notation for [(2R,3S,4S,5S)-2-[2-[[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl]-5-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxy-oxophosphanium?

The canonical SMILES for [(2R,3S,4S,5S)-2-[2-[[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl]-5-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxy-oxophosphanium is Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)OCC[C@H]2O[C@@H](c3[nH]nc4c(N)ncnc34)[C@H](O)[C@@H]2O[P+](=O)O)c(=O)[nH]1.

What is the InChIKey of [(2R,3S,4S,5S)-2-[2-[[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl]-5-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxy-oxophosphanium?

The InChIKey is HIWXHRUSXJUDEE-YMKCBXAOSA-O. The full InChI is InChI=1S/C21H26N10O13P2/c22-17-10-8(24-4-25-17)9(29-30-10)15-13(34)14(43-45(36)37)6(41-15)1-2-40-46(38,39)44-16-12(33)7(3-32)42-20(16)31-5-26-11-18(31)27-21(23)28-19(11)35/h4-7,12-16,20,32-34H,1-3H2,(H7-,22,23,24,25,27,28,29,30,35,36,37,38,39)/p+1/t6-,7-,12-,13-,14-,15+,16-,20-/m1/s1.

What are the key properties of [(2R,3S,4S,5S)-2-[2-[[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl]-5-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxy-oxophosphanium?

[(2R,3S,4S,5S)-2-[2-[[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl]-5-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 689.45 g/mol, XLogP of -2.37, 11 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5S)-2-[2-[[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl]-5-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 174011388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).