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

C22H29N10O8PS2 — CID 174011322

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

2-amino-9-[(2R,3R,4S)-3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one (PubChem CID 174011322) has the molecular formula C22H29N10O8PS2 and a molecular weight of 656.64 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S)-3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,3R,4S)-3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
• PubChem CID: 174011322
• Molecular Formula: C22H29N10O8PS2
• Molecular Weight: 656.64 g/mol
• Exact Mass: 656.13
• IUPAC Name: 2-amino-9-[(2R,3R,4S)-3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
• SMILES: CO[C@H]1[C@H](n2cnc3c(N)ncnc32)OC(C)(COP(O)(=S)[C@@H]2[C@H](O)C(CO)S[C@H]2n2cnc3c(=O)[nH]c(N)nc32)[C@H]1O
• InChI: InChI=1S/C22H29N10O8PS2/c1-22(14(35)12(38-2)19(40-22)31-6-27-9-15(23)25-5-26-16(9)31)4-39-41(37,42)13-11(34)8(3-33)43-20(13)32-7-28-10-17(32)29-21(24)30-18(10)36/h5-8,11-14,19-20,33-35H,3-4H2,1-2H3,(H,37,42)(H2,23,25,26)(H3,24,29,30,36)/t8?,11-,12-,13-,14+,19-,20-,22?,41?/m1/s1
• InChIKey: YQDGNVQICLULRJ-GCCNOBGGSA-N
• XLogP: -1.56
• TPSA: 267.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	656.64
LogP ≤ 5	-1.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4S)-3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(2R,3R,4S)-3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one (CID 174011322) is 2-amino-9-[(2R,3R,4S)-3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one.

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

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

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

The InChIKey is YQDGNVQICLULRJ-GCCNOBGGSA-N. The full InChI is InChI=1S/C22H29N10O8PS2/c1-22(14(35)12(38-2)19(40-22)31-6-27-9-15(23)25-5-26-16(9)31)4-39-41(37,42)13-11(34)8(3-33)43-20(13)32-7-28-10-17(32)29-21(24)30-18(10)36/h5-8,11-14,19-20,33-35H,3-4H2,1-2H3,(H,37,42)(H2,23,25,26)(H3,24,29,30,36)/t8?,11-,12-,13-,14+,19-,20-,22?,41?/m1/s1.

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

2-amino-9-[(2R,3R,4S)-3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one has a molecular weight of 656.64 g/mol, XLogP of -1.56, 8 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,3R,4S)-3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 174011322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).