ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphanyl]amino]-4-methylpentanoate

C21H35N4O10P — CID 118550463

About ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphanyl]amino]-4-methylpentanoate

ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphanyl]amino]-4-methylpentanoate (PubChem CID 118550463) has the molecular formula C21H35N4O10P and a molecular weight of 534.50 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphanyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphanyl]amino]-4-methylpentanoate
• PubChem CID: 118550463
• Molecular Formula: C21H35N4O10P
• Molecular Weight: 534.50 g/mol
• Exact Mass: 534.21
• IUPAC Name: ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphanyl]amino]-4-methylpentanoate
• SMILES: CCOC(=O)COP(N[C@@H](CC(C)C)C(=O)OCC)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C21H35N4O10P/c1-5-31-16(26)11-34-36(24-13(9-12(3)4)20(29)32-6-2)33-10-14-17(27)18(28)19(35-14)25-8-7-15(22)23-21(25)30/h7-8,12-14,17-19,24,27-28H,5-6,9-11H2,1-4H3,(H2,22,23,30)/t13-,14+,17+,18-,19+,36?/m0/s1
• InChIKey: HDFXIVMHHJDHIB-SIFNHWSVSA-N
• XLogP: -0.16
• TPSA: 193.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.50
LogP ≤ 5	-0.16
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 (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphanyl]amino]-4-methylpentanoate?

The IUPAC name of ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphanyl]amino]-4-methylpentanoate (CID 118550463) is ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphanyl]amino]-4-methylpentanoate.

What is the SMILES notation for ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphanyl]amino]-4-methylpentanoate?

The canonical SMILES for ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphanyl]amino]-4-methylpentanoate is CCOC(=O)COP(N[C@@H](CC(C)C)C(=O)OCC)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O.

What is the InChIKey of ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphanyl]amino]-4-methylpentanoate?

The InChIKey is HDFXIVMHHJDHIB-SIFNHWSVSA-N. The full InChI is InChI=1S/C21H35N4O10P/c1-5-31-16(26)11-34-36(24-13(9-12(3)4)20(29)32-6-2)33-10-14-17(27)18(28)19(35-14)25-8-7-15(22)23-21(25)30/h7-8,12-14,17-19,24,27-28H,5-6,9-11H2,1-4H3,(H2,22,23,30)/t13-,14+,17+,18-,19+,36?/m0/s1.

What are the key properties of ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphanyl]amino]-4-methylpentanoate?

ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphanyl]amino]-4-methylpentanoate has a molecular weight of 534.50 g/mol, XLogP of -0.16, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphanyl]amino]-4-methylpentanoate is sourced from PubChem (CID 118550463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).