[(2S)-2-[(2S,3S,4R,5R)-5-[4-amino-5-(3,3-dimethylbut-1-ynyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]phosphonic acid

C16H24N3O8P — CID 90671507

About [(2S)-2-[(2S,3S,4R,5R)-5-[4-amino-5-(3,3-dimethylbut-1-ynyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]phosphonic acid

[(2S)-2-[(2S,3S,4R,5R)-5-[4-amino-5-(3,3-dimethylbut-1-ynyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]phosphonic acid (PubChem CID 90671507) has the molecular formula C16H24N3O8P and a molecular weight of 417.36 g/mol. Its IUPAC name is [(2S)-2-[(2S,3S,4R,5R)-5-[4-amino-5-(3,3-dimethylbut-1-ynyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]phosphonic acid.

Molecular Properties

• Compound Name: [(2S)-2-[(2S,3S,4R,5R)-5-[4-amino-5-(3,3-dimethylbut-1-ynyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]phosphonic acid
• PubChem CID: 90671507
• Molecular Formula: C16H24N3O8P
• Molecular Weight: 417.36 g/mol
• Exact Mass: 417.13
• IUPAC Name: [(2S)-2-[(2S,3S,4R,5R)-5-[4-amino-5-(3,3-dimethylbut-1-ynyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]phosphonic acid
• SMILES: CC(C)(C)C#Cc1cn([C@@H]2O[C@H]([C@H](O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)nc1N
• InChI: InChI=1S/C16H24N3O8P/c1-16(2,3)5-4-8-6-19(15(23)18-13(8)17)14-11(22)10(21)12(27-14)9(20)7-28(24,25)26/h6,9-12,14,20-22H,7H2,1-3H3,(H2,17,18,23)(H2,24,25,26)/t9-,10+,11-,12-,14-/m1/s1
• InChIKey: XMJFZADWUGUOIE-CYRBOEJBSA-N
• XLogP: -1.62
• TPSA: 188.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.36
LogP ≤ 5	-1.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2S,3S,4R,5R)-5-[4-amino-5-(3,3-dimethylbut-1-ynyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]phosphonic acid?

The IUPAC name of [(2S)-2-[(2S,3S,4R,5R)-5-[4-amino-5-(3,3-dimethylbut-1-ynyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]phosphonic acid (CID 90671507) is [(2S)-2-[(2S,3S,4R,5R)-5-[4-amino-5-(3,3-dimethylbut-1-ynyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]phosphonic acid.

What is the SMILES notation for [(2S)-2-[(2S,3S,4R,5R)-5-[4-amino-5-(3,3-dimethylbut-1-ynyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]phosphonic acid?

The canonical SMILES for [(2S)-2-[(2S,3S,4R,5R)-5-[4-amino-5-(3,3-dimethylbut-1-ynyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]phosphonic acid is CC(C)(C)C#Cc1cn([C@@H]2O[C@H]([C@H](O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)nc1N.

What is the InChIKey of [(2S)-2-[(2S,3S,4R,5R)-5-[4-amino-5-(3,3-dimethylbut-1-ynyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]phosphonic acid?

The InChIKey is XMJFZADWUGUOIE-CYRBOEJBSA-N. The full InChI is InChI=1S/C16H24N3O8P/c1-16(2,3)5-4-8-6-19(15(23)18-13(8)17)14-11(22)10(21)12(27-14)9(20)7-28(24,25)26/h6,9-12,14,20-22H,7H2,1-3H3,(H2,17,18,23)(H2,24,25,26)/t9-,10+,11-,12-,14-/m1/s1.

What are the key properties of [(2S)-2-[(2S,3S,4R,5R)-5-[4-amino-5-(3,3-dimethylbut-1-ynyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]phosphonic acid?

[(2S)-2-[(2S,3S,4R,5R)-5-[4-amino-5-(3,3-dimethylbut-1-ynyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]phosphonic acid has a molecular weight of 417.36 g/mol, XLogP of -1.62, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(2S,3S,4R,5R)-5-[4-amino-5-(3,3-dimethylbut-1-ynyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]phosphonic acid is sourced from PubChem (CID 90671507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).