ethyl 2-[[[6-(4-amino-2-oxopyrimidin-1-yl)-1,4-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate

C22H35N4O11P — CID 123522917

About ethyl 2-[[[6-(4-amino-2-oxopyrimidin-1-yl)-1,4-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate

ethyl 2-[[[6-(4-amino-2-oxopyrimidin-1-yl)-1,4-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate (PubChem CID 123522917) has the molecular formula C22H35N4O11P and a molecular weight of 562.51 g/mol. Its IUPAC name is ethyl 2-[[[6-(4-amino-2-oxopyrimidin-1-yl)-1,4-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: ethyl 2-[[[6-(4-amino-2-oxopyrimidin-1-yl)-1,4-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate
• PubChem CID: 123522917
• Molecular Formula: C22H35N4O11P
• Molecular Weight: 562.51 g/mol
• Exact Mass: 562.20
• IUPAC Name: ethyl 2-[[[6-(4-amino-2-oxopyrimidin-1-yl)-1,4-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate
• SMILES: CCOC(=O)COP(=O)(NC(CC(C)C)C(=O)OCC)OCC1OC2(O)C(C1O)C2n1ccc(N)nc1=O
• InChI: InChI=1S/C22H35N4O11P/c1-5-33-16(27)11-36-38(32,25-13(9-12(3)4)20(29)34-6-2)35-10-14-18(28)17-19(22(17,31)37-14)26-8-7-15(23)24-21(26)30/h7-8,12-14,17-19,28,31H,5-6,9-11H2,1-4H3,(H,25,32)(H2,23,24,30)
• InChIKey: CTFCHQBHZHFRCY-UHFFFAOYSA-N
• XLogP: -0.28
• TPSA: 210.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.51
LogP ≤ 5	-0.28
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-[[[6-(4-amino-2-oxopyrimidin-1-yl)-1,4-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate?

The IUPAC name of ethyl 2-[[[6-(4-amino-2-oxopyrimidin-1-yl)-1,4-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate (CID 123522917) is ethyl 2-[[[6-(4-amino-2-oxopyrimidin-1-yl)-1,4-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate.

What is the SMILES notation for ethyl 2-[[[6-(4-amino-2-oxopyrimidin-1-yl)-1,4-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate?

The canonical SMILES for ethyl 2-[[[6-(4-amino-2-oxopyrimidin-1-yl)-1,4-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate is CCOC(=O)COP(=O)(NC(CC(C)C)C(=O)OCC)OCC1OC2(O)C(C1O)C2n1ccc(N)nc1=O.

What is the InChIKey of ethyl 2-[[[6-(4-amino-2-oxopyrimidin-1-yl)-1,4-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate?

The InChIKey is CTFCHQBHZHFRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N4O11P/c1-5-33-16(27)11-36-38(32,25-13(9-12(3)4)20(29)34-6-2)35-10-14-18(28)17-19(22(17,31)37-14)26-8-7-15(23)24-21(26)30/h7-8,12-14,17-19,28,31H,5-6,9-11H2,1-4H3,(H,25,32)(H2,23,24,30).

What are the key properties of ethyl 2-[[[6-(4-amino-2-oxopyrimidin-1-yl)-1,4-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate?

ethyl 2-[[[6-(4-amino-2-oxopyrimidin-1-yl)-1,4-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate has a molecular weight of 562.51 g/mol, XLogP of -0.28, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[[6-(4-amino-2-oxopyrimidin-1-yl)-1,4-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 123522917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).