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

C25H33N8O13P — CID 162466666

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

2-[cyanomethoxy-(propan-2-ylamino)phosphanyl]-2-[[3,4-diacetyloxy-5-[5-(2-amino-2-oxoethyl)-7-ethoxycarbonyl-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methoxy]acetic acid (PubChem CID 162466666) has the molecular formula C25H33N8O13P and a molecular weight of 684.56 g/mol. Its IUPAC name is 2-[cyanomethoxy-(propan-2-ylamino)phosphanyl]-2-[[3,4-diacetyloxy-5-[5-(2-amino-2-oxoethyl)-7-ethoxycarbonyl-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[cyanomethoxy-(propan-2-ylamino)phosphanyl]-2-[[3,4-diacetyloxy-5-[5-(2-amino-2-oxoethyl)-7-ethoxycarbonyl-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methoxy]acetic acid
• PubChem CID: 162466666
• Molecular Formula: C25H33N8O13P
• Molecular Weight: 684.56 g/mol
• Exact Mass: 684.19
• IUPAC Name: 2-[cyanomethoxy-(propan-2-ylamino)phosphanyl]-2-[[3,4-diacetyloxy-5-[5-(2-amino-2-oxoethyl)-7-ethoxycarbonyl-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methoxy]acetic acid
• SMILES: CCOC(=O)c1nn(CC(N)=O)c2c(=O)n(C3OC(COC(C(=O)O)P(NC(C)C)OCC#N)C(OC(C)=O)C3OC(C)=O)nnc12
• InChI: InChI=1S/C25H33N8O13P/c1-6-41-24(40)17-16-18(32(29-17)9-15(27)36)21(37)33(31-28-16)22-20(45-13(5)35)19(44-12(4)34)14(46-22)10-42-25(23(38)39)47(30-11(2)3)43-8-7-26/h11,14,19-20,22,25,30H,6,8-10H2,1-5H3,(H2,27,36)(H,38,39)
• InChIKey: LXGHFIRRQJVEED-UHFFFAOYSA-N
• XLogP: -1.31
• TPSA: 288.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.56
LogP ≤ 5	-1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[cyanomethoxy-(propan-2-ylamino)phosphanyl]-2-[[3,4-diacetyloxy-5-[5-(2-amino-2-oxoethyl)-7-ethoxycarbonyl-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methoxy]acetic acid (CID 162466666) is 2-[cyanomethoxy-(propan-2-ylamino)phosphanyl]-2-[[3,4-diacetyloxy-5-[5-(2-amino-2-oxoethyl)-7-ethoxycarbonyl-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methoxy]acetic acid.

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

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

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

The InChIKey is LXGHFIRRQJVEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N8O13P/c1-6-41-24(40)17-16-18(32(29-17)9-15(27)36)21(37)33(31-28-16)22-20(45-13(5)35)19(44-12(4)34)14(46-22)10-42-25(23(38)39)47(30-11(2)3)43-8-7-26/h11,14,19-20,22,25,30H,6,8-10H2,1-5H3,(H2,27,36)(H,38,39).

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

2-[cyanomethoxy-(propan-2-ylamino)phosphanyl]-2-[[3,4-diacetyloxy-5-[5-(2-amino-2-oxoethyl)-7-ethoxycarbonyl-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methoxy]acetic acid has a molecular weight of 684.56 g/mol, XLogP of -1.31, 16 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyanomethoxy-(propan-2-ylamino)phosphanyl]-2-[[3,4-diacetyloxy-5-[5-(2-amino-2-oxoethyl)-7-ethoxycarbonyl-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methoxy]acetic acid is sourced from PubChem (CID 162466666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).