[[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate

C19H30N6O14P2S — CID 167120923

About [[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate

[[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate (PubChem CID 167120923) has the molecular formula C19H30N6O14P2S and a molecular weight of 660.49 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate
• PubChem CID: 167120923
• Molecular Formula: C19H30N6O14P2S
• Molecular Weight: 660.49 g/mol
• Exact Mass: 660.10
• IUPAC Name: [[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate
• SMILES: CO[C@H]1[C@@H](N)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(O)(=S)OP(=O)(O)OC1OC2(O)C(C(O)CO)C(O)C(O)C12
• InChI: InChI=1S/C19H30N6O14P2S/c1-34-14-7(36-17(10(14)20)25-5-24-11-15(21)22-4-23-16(11)25)3-35-41(33,42)39-40(31,32)38-18-9-13(29)12(28)8(6(27)2-26)19(9,30)37-18/h4-10,12-14,17-18,26-30H,2-3,20H2,1H3,(H,31,32)(H,33,42)(H2,21,22,23)/t6?,7-,8?,9?,10-,12?,13?,14-,17-,18?,19?,41?/m1/s1
• InChIKey: FVSIULYWDSTVQH-PACRPKDYSA-N
• XLogP: -3.62
• TPSA: 309.70 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.49
LogP ≤ 5	-3.62
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,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate (CID 167120923) is [[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate is CO[C@H]1[C@@H](N)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(O)(=S)OP(=O)(O)OC1OC2(O)C(C(O)CO)C(O)C(O)C12.

What is the InChIKey of [[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate?

The InChIKey is FVSIULYWDSTVQH-PACRPKDYSA-N. The full InChI is InChI=1S/C19H30N6O14P2S/c1-34-14-7(36-17(10(14)20)25-5-24-11-15(21)22-4-23-16(11)25)3-35-41(33,42)39-40(31,32)38-18-9-13(29)12(28)8(6(27)2-26)19(9,30)37-18/h4-10,12-14,17-18,26-30H,2-3,20H2,1H3,(H,31,32)(H,33,42)(H2,21,22,23)/t6?,7-,8?,9?,10-,12?,13?,14-,17-,18?,19?,41?/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate?

[[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate has a molecular weight of 660.49 g/mol, XLogP of -3.62, 11 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate is sourced from PubChem (CID 167120923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).