1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione;phosphoric acid

C14H27N2O17P3 — CID 173312179

About 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione;phosphoric acid

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione;phosphoric acid (PubChem CID 173312179) has the molecular formula C14H27N2O17P3 and a molecular weight of 588.29 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione;phosphoric acid.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione;phosphoric acid
• PubChem CID: 173312179
• Molecular Formula: C14H27N2O17P3
• Molecular Weight: 588.29 g/mol
• Exact Mass: 588.05
• IUPAC Name: 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione;phosphoric acid
• SMILES: CCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
• InChI: InChI=1S/C14H18N2O5.3H3O4P/c1-2-3-4-5-9-7-16(14(20)15-13(9)19)12-6-10(18)11(8-17)21-12;3*1-5(2,3)4/h7,10-12,17-18H,2-3,6,8H2,1H3,(H,15,19,20);3*(H3,1,2,3,4)/t10-,11+,12+;;;/m0.../s1
• InChIKey: VMPONERLPGLYJI-IRVHAZMRSA-N
• XLogP: -3.46
• TPSA: 337.83 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.29
LogP ≤ 5	-3.46
H-Bond Donors ≤ 5	12
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 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione;phosphoric acid?

The IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione;phosphoric acid (CID 173312179) is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione;phosphoric acid.

What is the SMILES notation for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione;phosphoric acid?

The canonical SMILES for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione;phosphoric acid is CCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.

What is the InChIKey of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione;phosphoric acid?

The InChIKey is VMPONERLPGLYJI-IRVHAZMRSA-N. The full InChI is InChI=1S/C14H18N2O5.3H3O4P/c1-2-3-4-5-9-7-16(14(20)15-13(9)19)12-6-10(18)11(8-17)21-12;3*1-5(2,3)4/h7,10-12,17-18H,2-3,6,8H2,1H3,(H,15,19,20);3*(H3,1,2,3,4)/t10-,11+,12+;;;/m0.../s1.

What are the key properties of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione;phosphoric acid?

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione;phosphoric acid has a molecular weight of 588.29 g/mol, XLogP of -3.46, 3 rotatable bonds, 12 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione;phosphoric acid is sourced from PubChem (CID 173312179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).