3-[[5-[4-amino-5-(1-methyltriazol-4-yl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid

C22H37N6O8P — CID 123829201

About 3-[[5-[4-amino-5-(1-methyltriazol-4-yl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid

3-[[5-[4-amino-5-(1-methyltriazol-4-yl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid (PubChem CID 123829201) has the molecular formula C22H37N6O8P and a molecular weight of 544.55 g/mol. Its IUPAC name is 3-[[5-[4-amino-5-(1-methyltriazol-4-yl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid.

Molecular Properties

• Compound Name: 3-[[5-[4-amino-5-(1-methyltriazol-4-yl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid
• PubChem CID: 123829201
• Molecular Formula: C22H37N6O8P
• Molecular Weight: 544.55 g/mol
• Exact Mass: 544.24
• IUPAC Name: 3-[[5-[4-amino-5-(1-methyltriazol-4-yl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid
• SMILES: CCC(CC)(CC1OC(n2cc(-c3cn(C)nn3)c(N)nc2=O)C(O)C1O)OP(=O)(O)C(O)(CC)CC
• InChI: InChI=1S/C22H37N6O8P/c1-6-21(7-2,36-37(33,34)22(32,8-3)9-4)10-15-16(29)17(30)19(35-15)28-11-13(18(23)24-20(28)31)14-12-27(5)26-25-14/h11-12,15-17,19,29-30,32H,6-10H2,1-5H3,(H,33,34)(H2,23,24,31)
• InChIKey: SQVRCXFYXCHXEK-UHFFFAOYSA-N
• XLogP: 0.90
• TPSA: 208.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.55
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-amino-5-(1-methyltriazol-4-yl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid?

The IUPAC name of 3-[[5-[4-amino-5-(1-methyltriazol-4-yl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid (CID 123829201) is 3-[[5-[4-amino-5-(1-methyltriazol-4-yl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid.

What is the SMILES notation for 3-[[5-[4-amino-5-(1-methyltriazol-4-yl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid?

The canonical SMILES for 3-[[5-[4-amino-5-(1-methyltriazol-4-yl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid is CCC(CC)(CC1OC(n2cc(-c3cn(C)nn3)c(N)nc2=O)C(O)C1O)OP(=O)(O)C(O)(CC)CC.

What is the InChIKey of 3-[[5-[4-amino-5-(1-methyltriazol-4-yl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid?

The InChIKey is SQVRCXFYXCHXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N6O8P/c1-6-21(7-2,36-37(33,34)22(32,8-3)9-4)10-15-16(29)17(30)19(35-15)28-11-13(18(23)24-20(28)31)14-12-27(5)26-25-14/h11-12,15-17,19,29-30,32H,6-10H2,1-5H3,(H,33,34)(H2,23,24,31).

What are the key properties of 3-[[5-[4-amino-5-(1-methyltriazol-4-yl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid?

3-[[5-[4-amino-5-(1-methyltriazol-4-yl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid has a molecular weight of 544.55 g/mol, XLogP of 0.90, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[4-amino-5-(1-methyltriazol-4-yl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid is sourced from PubChem (CID 123829201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).