[[(2'S,3'S,4'R,8R)-4-amino-4'-hydroxy-3'-(methylamino)spiro[5H-pyrido[3,2-d]pyrimidine-8,5'-oxolane]-2'-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate

C20H32FN5O13P2S — CID 167120799

About [[(2'S,3'S,4'R,8R)-4-amino-4'-hydroxy-3'-(methylamino)spiro[5H-pyrido[3,2-d]pyrimidine-8,5'-oxolane]-2'-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate

[[(2'S,3'S,4'R,8R)-4-amino-4'-hydroxy-3'-(methylamino)spiro[5H-pyrido[3,2-d]pyrimidine-8,5'-oxolane]-2'-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate (PubChem CID 167120799) has the molecular formula C20H32FN5O13P2S and a molecular weight of 663.51 g/mol. Its IUPAC name is [[(2'S,3'S,4'R,8R)-4-amino-4'-hydroxy-3'-(methylamino)spiro[5H-pyrido[3,2-d]pyrimidine-8,5'-oxolane]-2'-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2'S,3'S,4'R,8R)-4-amino-4'-hydroxy-3'-(methylamino)spiro[5H-pyrido[3,2-d]pyrimidine-8,5'-oxolane]-2'-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate
• PubChem CID: 167120799
• Molecular Formula: C20H32FN5O13P2S
• Molecular Weight: 663.51 g/mol
• Exact Mass: 663.12
• IUPAC Name: [[(2'S,3'S,4'R,8R)-4-amino-4'-hydroxy-3'-(methylamino)spiro[5H-pyrido[3,2-d]pyrimidine-8,5'-oxolane]-2'-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate
• SMILES: CN[C@H]1[C@@H](O)[C@]2(C=CNc3c(N)ncnc32)O[C@@H]1COP(O)(=S)OP(=O)(O)OC1OCC([C@@H](F)CO)C(O)C(O)C1O
• InChI: InChI=1S/C20H32FN5O13P2S/c1-23-11-10(37-20(17(11)31)2-3-24-12-16(20)25-7-26-18(12)22)6-36-41(34,42)39-40(32,33)38-19-15(30)14(29)13(28)8(5-35-19)9(21)4-27/h2-3,7-11,13-15,17,19,23-24,27-31H,4-6H2,1H3,(H,32,33)(H,34,42)(H2,22,25,26)/t8?,9-,10+,11+,13?,14?,15?,17+,19?,20+,41?/m0/s1
• InChIKey: LTAMSFCFZTULLY-YVNVUNBISA-N
• XLogP: -2.71
• TPSA: 280.69 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.51
LogP ≤ 5	-2.71
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2'S,3'S,4'R,8R)-4-amino-4'-hydroxy-3'-(methylamino)spiro[5H-pyrido[3,2-d]pyrimidine-8,5'-oxolane]-2'-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate?

The IUPAC name of [[(2'S,3'S,4'R,8R)-4-amino-4'-hydroxy-3'-(methylamino)spiro[5H-pyrido[3,2-d]pyrimidine-8,5'-oxolane]-2'-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate (CID 167120799) is [[(2'S,3'S,4'R,8R)-4-amino-4'-hydroxy-3'-(methylamino)spiro[5H-pyrido[3,2-d]pyrimidine-8,5'-oxolane]-2'-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate.

What is the SMILES notation for [[(2'S,3'S,4'R,8R)-4-amino-4'-hydroxy-3'-(methylamino)spiro[5H-pyrido[3,2-d]pyrimidine-8,5'-oxolane]-2'-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate?

The canonical SMILES for [[(2'S,3'S,4'R,8R)-4-amino-4'-hydroxy-3'-(methylamino)spiro[5H-pyrido[3,2-d]pyrimidine-8,5'-oxolane]-2'-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate is CN[C@H]1[C@@H](O)[C@]2(C=CNc3c(N)ncnc32)O[C@@H]1COP(O)(=S)OP(=O)(O)OC1OCC([C@@H](F)CO)C(O)C(O)C1O.

What is the InChIKey of [[(2'S,3'S,4'R,8R)-4-amino-4'-hydroxy-3'-(methylamino)spiro[5H-pyrido[3,2-d]pyrimidine-8,5'-oxolane]-2'-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate?

The InChIKey is LTAMSFCFZTULLY-YVNVUNBISA-N. The full InChI is InChI=1S/C20H32FN5O13P2S/c1-23-11-10(37-20(17(11)31)2-3-24-12-16(20)25-7-26-18(12)22)6-36-41(34,42)39-40(32,33)38-19-15(30)14(29)13(28)8(5-35-19)9(21)4-27/h2-3,7-11,13-15,17,19,23-24,27-31H,4-6H2,1H3,(H,32,33)(H,34,42)(H2,22,25,26)/t8?,9-,10+,11+,13?,14?,15?,17+,19?,20+,41?/m0/s1.

What are the key properties of [[(2'S,3'S,4'R,8R)-4-amino-4'-hydroxy-3'-(methylamino)spiro[5H-pyrido[3,2-d]pyrimidine-8,5'-oxolane]-2'-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate?

[[(2'S,3'S,4'R,8R)-4-amino-4'-hydroxy-3'-(methylamino)spiro[5H-pyrido[3,2-d]pyrimidine-8,5'-oxolane]-2'-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate has a molecular weight of 663.51 g/mol, XLogP of -2.71, 10 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2'S,3'S,4'R,8R)-4-amino-4'-hydroxy-3'-(methylamino)spiro[5H-pyrido[3,2-d]pyrimidine-8,5'-oxolane]-2'-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate is sourced from PubChem (CID 167120799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).