[(2R,3S,4R,5R)-2-[2-[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxyethyl]-5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-yl]oxy-hydroxy-oxophosphanium

C23H31N10O11P2S2+ — CID 174011357

About [(2R,3S,4R,5R)-2-[2-[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxyethyl]-5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,3S,4R,5R)-2-[2-[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxyethyl]-5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 174011357) has the molecular formula C23H31N10O11P2S2+ and a molecular weight of 749.64 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2-[2-[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxyethyl]-5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-2-[2-[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxyethyl]-5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-yl]oxy-hydroxy-oxophosphanium
• PubChem CID: 174011357
• Molecular Formula: C23H31N10O11P2S2+
• Molecular Weight: 749.64 g/mol
• Exact Mass: 749.11
• IUPAC Name: [(2R,3S,4R,5R)-2-[2-[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxyethyl]-5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-yl]oxy-hydroxy-oxophosphanium
• SMILES: CO[C@H]1[C@H](n2cnc3c(N)ncnc32)O[C@](C)(CCOP(O)(=S)O[C@@H]2[C@H](O)[C@@H](CO)S[C@H]2n2cnc3c(=O)[nH]c(N)nc32)[C@H]1O[P+](=O)O
• InChI: InChI=1S/C23H30N10O11P2S2/c1-23(15(43-45(37)38)14(40-2)20(42-23)32-7-28-10-16(24)26-6-27-17(10)32)3-4-41-46(39,47)44-13-12(35)9(5-34)48-21(13)33-8-29-11-18(33)30-22(25)31-19(11)36/h6-9,12-15,20-21,34-35H,3-5H2,1-2H3,(H6-,24,25,26,27,30,31,36,37,38,39,47)/p+1/t9-,12-,13-,14-,15+,20-,21-,23-,46?/m1/s1
• InChIKey: VXQWJLMNGHAONN-ROMLGSEJSA-O
• XLogP: -0.56
• TPSA: 303.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.64
LogP ≤ 5	-0.56
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 [(2R,3S,4R,5R)-2-[2-[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxyethyl]-5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-yl]oxy-hydroxy-oxophosphanium?

The IUPAC name of [(2R,3S,4R,5R)-2-[2-[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxyethyl]-5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 174011357) is [(2R,3S,4R,5R)-2-[2-[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxyethyl]-5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-yl]oxy-hydroxy-oxophosphanium.

What is the SMILES notation for [(2R,3S,4R,5R)-2-[2-[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxyethyl]-5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-yl]oxy-hydroxy-oxophosphanium?

The canonical SMILES for [(2R,3S,4R,5R)-2-[2-[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxyethyl]-5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-yl]oxy-hydroxy-oxophosphanium is CO[C@H]1[C@H](n2cnc3c(N)ncnc32)O[C@](C)(CCOP(O)(=S)O[C@@H]2[C@H](O)[C@@H](CO)S[C@H]2n2cnc3c(=O)[nH]c(N)nc32)[C@H]1O[P+](=O)O.

What is the InChIKey of [(2R,3S,4R,5R)-2-[2-[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxyethyl]-5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-yl]oxy-hydroxy-oxophosphanium?

The InChIKey is VXQWJLMNGHAONN-ROMLGSEJSA-O. The full InChI is InChI=1S/C23H30N10O11P2S2/c1-23(15(43-45(37)38)14(40-2)20(42-23)32-7-28-10-16(24)26-6-27-17(10)32)3-4-41-46(39,47)44-13-12(35)9(5-34)48-21(13)33-8-29-11-18(33)30-22(25)31-19(11)36/h6-9,12-15,20-21,34-35H,3-5H2,1-2H3,(H6-,24,25,26,27,30,31,36,37,38,39,47)/p+1/t9-,12-,13-,14-,15+,20-,21-,23-,46?/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-2-[2-[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxyethyl]-5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-yl]oxy-hydroxy-oxophosphanium?

[(2R,3S,4R,5R)-2-[2-[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxyethyl]-5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 749.64 g/mol, XLogP of -0.56, 12 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-2-[2-[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxyethyl]-5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 174011357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).