ethyl 2-[[[4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate

C21H35N4O11P — CID 123826648

About ethyl 2-[[[4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate

ethyl 2-[[[4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate (PubChem CID 123826648) has the molecular formula C21H35N4O11P and a molecular weight of 550.50 g/mol. Its IUPAC name is ethyl 2-[[[4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: ethyl 2-[[[4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate
• PubChem CID: 123826648
• Molecular Formula: C21H35N4O11P
• Molecular Weight: 550.50 g/mol
• Exact Mass: 550.20
• IUPAC Name: ethyl 2-[[[4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate
• SMILES: CCOC(=O)COP(=O)(NC(CC(C)C)C(=O)OCC)OCC1OCC(O)(n2ccc(N)nc2=O)C1O
• InChI: InChI=1S/C21H35N4O11P/c1-5-32-17(26)11-36-37(31,24-14(9-13(3)4)19(28)33-6-2)35-10-15-18(27)21(30,12-34-15)25-8-7-16(22)23-20(25)29/h7-8,13-15,18,27,30H,5-6,9-12H2,1-4H3,(H,24,31)(H2,22,23,29)
• InChIKey: OATZBYZHXNUBQV-UHFFFAOYSA-N
• XLogP: -0.50
• TPSA: 210.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.50
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate?

The IUPAC name of ethyl 2-[[[4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate (CID 123826648) is ethyl 2-[[[4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate.

What is the SMILES notation for ethyl 2-[[[4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate?

The canonical SMILES for ethyl 2-[[[4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate is CCOC(=O)COP(=O)(NC(CC(C)C)C(=O)OCC)OCC1OCC(O)(n2ccc(N)nc2=O)C1O.

What is the InChIKey of ethyl 2-[[[4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate?

The InChIKey is OATZBYZHXNUBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N4O11P/c1-5-32-17(26)11-36-37(31,24-14(9-13(3)4)19(28)33-6-2)35-10-15-18(27)21(30,12-34-15)25-8-7-16(22)23-20(25)29/h7-8,13-15,18,27,30H,5-6,9-12H2,1-4H3,(H,24,31)(H2,22,23,29).

What are the key properties of ethyl 2-[[[4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate?

ethyl 2-[[[4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate has a molecular weight of 550.50 g/mol, XLogP of -0.50, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[[4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 123826648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).