4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;2-dihydroxyphosphinothioylacetic acid

C12H20N3O9PS — CID 121380337

About 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;2-dihydroxyphosphinothioylacetic acid

4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;2-dihydroxyphosphinothioylacetic acid (PubChem CID 121380337) has the molecular formula C12H20N3O9PS and a molecular weight of 413.35 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;2-dihydroxyphosphinothioylacetic acid.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;2-dihydroxyphosphinothioylacetic acid
• PubChem CID: 121380337
• Molecular Formula: C12H20N3O9PS
• Molecular Weight: 413.35 g/mol
• Exact Mass: 413.07
• IUPAC Name: 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;2-dihydroxyphosphinothioylacetic acid
• SMILES: Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N.O=C(O)CP(O)(O)=S
• InChI: InChI=1S/C10H15N3O5.C2H5O4PS/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9;3-2(4)1-7(5,6)8/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17);1H2,(H,3,4)(H2,5,6,8)/t5-,6-,7-,9-;/m1./s1
• InChIKey: XZTFOVXTODRJDR-OYUVGMAPSA-N
• XLogP: -2.89
• TPSA: 208.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.35
LogP ≤ 5	-2.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;2-dihydroxyphosphinothioylacetic acid?

The IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;2-dihydroxyphosphinothioylacetic acid (CID 121380337) is 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;2-dihydroxyphosphinothioylacetic acid.

What is the SMILES notation for 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;2-dihydroxyphosphinothioylacetic acid?

The canonical SMILES for 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;2-dihydroxyphosphinothioylacetic acid is Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N.O=C(O)CP(O)(O)=S.

What is the InChIKey of 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;2-dihydroxyphosphinothioylacetic acid?

The InChIKey is XZTFOVXTODRJDR-OYUVGMAPSA-N. The full InChI is InChI=1S/C10H15N3O5.C2H5O4PS/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9;3-2(4)1-7(5,6)8/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17);1H2,(H,3,4)(H2,5,6,8)/t5-,6-,7-,9-;/m1./s1.

What are the key properties of 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;2-dihydroxyphosphinothioylacetic acid?

4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;2-dihydroxyphosphinothioylacetic acid has a molecular weight of 413.35 g/mol, XLogP of -2.89, 4 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;2-dihydroxyphosphinothioylacetic acid is sourced from PubChem (CID 121380337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).