2-[[5-[5-(2-amino-2-oxoethyl)-7-ethoxycarbonyl-4-oxopyrazolo[4,5-d]triazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[cyanomethoxy-(propan-2-ylamino)phosphanyl]acetic acid

C21H29N8O11P — CID 157239836

About 2-[[5-[5-(2-amino-2-oxoethyl)-7-ethoxycarbonyl-4-oxopyrazolo[4,5-d]triazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[cyanomethoxy-(propan-2-ylamino)phosphanyl]acetic acid

2-[[5-[5-(2-amino-2-oxoethyl)-7-ethoxycarbonyl-4-oxopyrazolo[4,5-d]triazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[cyanomethoxy-(propan-2-ylamino)phosphanyl]acetic acid (PubChem CID 157239836) has the molecular formula C21H29N8O11P and a molecular weight of 600.48 g/mol. Its IUPAC name is 2-[[5-[5-(2-amino-2-oxoethyl)-7-ethoxycarbonyl-4-oxopyrazolo[4,5-d]triazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[cyanomethoxy-(propan-2-ylamino)phosphanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-[5-(2-amino-2-oxoethyl)-7-ethoxycarbonyl-4-oxopyrazolo[4,5-d]triazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[cyanomethoxy-(propan-2-ylamino)phosphanyl]acetic acid
• PubChem CID: 157239836
• Molecular Formula: C21H29N8O11P
• Molecular Weight: 600.48 g/mol
• Exact Mass: 600.17
• IUPAC Name: 2-[[5-[5-(2-amino-2-oxoethyl)-7-ethoxycarbonyl-4-oxopyrazolo[4,5-d]triazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[cyanomethoxy-(propan-2-ylamino)phosphanyl]acetic acid
• SMILES: CCOC(=O)c1nn(CC(N)=O)c2c(=O)n(C3OC(COC(C(=O)O)P(NC(C)C)OCC#N)C(O)C3O)nnc12
• InChI: InChI=1S/C21H29N8O11P/c1-4-37-20(36)13-12-14(28(25-13)7-11(23)30)17(33)29(27-24-12)18-16(32)15(31)10(40-18)8-38-21(19(34)35)41(26-9(2)3)39-6-5-22/h9-10,15-16,18,21,26,31-32H,4,6-8H2,1-3H3,(H2,23,30)(H,34,35)
• InChIKey: AVBQTIRQCJSLPP-UHFFFAOYSA-N
• XLogP: -2.45
• TPSA: 276.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.48
LogP ≤ 5	-2.45
H-Bond Donors ≤ 5	5
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-[[5-[5-(2-amino-2-oxoethyl)-7-ethoxycarbonyl-4-oxopyrazolo[4,5-d]triazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[cyanomethoxy-(propan-2-ylamino)phosphanyl]acetic acid?

The IUPAC name of 2-[[5-[5-(2-amino-2-oxoethyl)-7-ethoxycarbonyl-4-oxopyrazolo[4,5-d]triazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[cyanomethoxy-(propan-2-ylamino)phosphanyl]acetic acid (CID 157239836) is 2-[[5-[5-(2-amino-2-oxoethyl)-7-ethoxycarbonyl-4-oxopyrazolo[4,5-d]triazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[cyanomethoxy-(propan-2-ylamino)phosphanyl]acetic acid.

What is the SMILES notation for 2-[[5-[5-(2-amino-2-oxoethyl)-7-ethoxycarbonyl-4-oxopyrazolo[4,5-d]triazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[cyanomethoxy-(propan-2-ylamino)phosphanyl]acetic acid?

The canonical SMILES for 2-[[5-[5-(2-amino-2-oxoethyl)-7-ethoxycarbonyl-4-oxopyrazolo[4,5-d]triazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[cyanomethoxy-(propan-2-ylamino)phosphanyl]acetic acid is CCOC(=O)c1nn(CC(N)=O)c2c(=O)n(C3OC(COC(C(=O)O)P(NC(C)C)OCC#N)C(O)C3O)nnc12.

What is the InChIKey of 2-[[5-[5-(2-amino-2-oxoethyl)-7-ethoxycarbonyl-4-oxopyrazolo[4,5-d]triazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[cyanomethoxy-(propan-2-ylamino)phosphanyl]acetic acid?

The InChIKey is AVBQTIRQCJSLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N8O11P/c1-4-37-20(36)13-12-14(28(25-13)7-11(23)30)17(33)29(27-24-12)18-16(32)15(31)10(40-18)8-38-21(19(34)35)41(26-9(2)3)39-6-5-22/h9-10,15-16,18,21,26,31-32H,4,6-8H2,1-3H3,(H2,23,30)(H,34,35).

What are the key properties of 2-[[5-[5-(2-amino-2-oxoethyl)-7-ethoxycarbonyl-4-oxopyrazolo[4,5-d]triazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[cyanomethoxy-(propan-2-ylamino)phosphanyl]acetic acid?

2-[[5-[5-(2-amino-2-oxoethyl)-7-ethoxycarbonyl-4-oxopyrazolo[4,5-d]triazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[cyanomethoxy-(propan-2-ylamino)phosphanyl]acetic acid has a molecular weight of 600.48 g/mol, XLogP of -2.45, 14 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[5-(2-amino-2-oxoethyl)-7-ethoxycarbonyl-4-oxopyrazolo[4,5-d]triazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[cyanomethoxy-(propan-2-ylamino)phosphanyl]acetic acid is sourced from PubChem (CID 157239836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).