ethyl (2S)-2-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chloro-5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]propanoate

C25H36ClN4O9P — CID 70799175

About ethyl (2S)-2-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chloro-5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]propanoate

ethyl (2S)-2-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chloro-5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]propanoate (PubChem CID 70799175) has the molecular formula C25H36ClN4O9P and a molecular weight of 603.01 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chloro-5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chloro-5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]propanoate
• PubChem CID: 70799175
• Molecular Formula: C25H36ClN4O9P
• Molecular Weight: 603.01 g/mol
• Exact Mass: 602.19
• IUPAC Name: ethyl (2S)-2-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chloro-5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1OC(n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1cc(C)c(Cl)cc1C(C)C
• InChI: InChI=1S/C25H36ClN4O9P/c1-7-36-22(32)15(5)29-40(35,39-18-10-14(4)17(26)11-16(18)13(2)3)37-12-19-21(31)25(6,34)23(38-19)30-9-8-20(27)28-24(30)33/h8-11,13,15,19,21,23,31,34H,7,12H2,1-6H3,(H,29,35)(H2,27,28,33)/t15-,19+,21+,23?,25+,40?/m0/s1
• InChIKey: VAVBOHIIWLYABS-AGDPAWLSSA-N
• XLogP: 2.66
• TPSA: 184.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.01
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chloro-5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chloro-5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]propanoate (CID 70799175) is ethyl (2S)-2-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chloro-5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chloro-5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chloro-5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1OC(n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1cc(C)c(Cl)cc1C(C)C.

What is the InChIKey of ethyl (2S)-2-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chloro-5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]propanoate?

The InChIKey is VAVBOHIIWLYABS-AGDPAWLSSA-N. The full InChI is InChI=1S/C25H36ClN4O9P/c1-7-36-22(32)15(5)29-40(35,39-18-10-14(4)17(26)11-16(18)13(2)3)37-12-19-21(31)25(6,34)23(38-19)30-9-8-20(27)28-24(30)33/h8-11,13,15,19,21,23,31,34H,7,12H2,1-6H3,(H,29,35)(H2,27,28,33)/t15-,19+,21+,23?,25+,40?/m0/s1.

What are the key properties of ethyl (2S)-2-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chloro-5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]propanoate?

ethyl (2S)-2-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chloro-5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]propanoate has a molecular weight of 603.01 g/mol, XLogP of 2.66, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chloro-5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 70799175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).