2-ethylbutyl (2S)-2-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate

C25H36ClN4O9P — CID 70799129

About 2-ethylbutyl (2S)-2-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate

2-ethylbutyl (2S)-2-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate (PubChem CID 70799129) has the molecular formula C25H36ClN4O9P and a molecular weight of 603.01 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-ethylbutyl (2S)-2-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate
• PubChem CID: 70799129
• Molecular Formula: C25H36ClN4O9P
• Molecular Weight: 603.01 g/mol
• Exact Mass: 602.19
• IUPAC Name: 2-ethylbutyl (2S)-2-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate
• SMILES: CCC(CC)COC(=O)[C@H](C)NP(=O)(OC[C@H]1OC(n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccc(Cl)cc1
• InChI: InChI=1S/C25H36ClN4O9P/c1-5-16(6-2)13-36-22(32)15(3)29-40(35,39-18-9-7-17(26)8-10-18)37-14-19-21(31)25(4,34)23(38-19)30-12-11-20(27)28-24(30)33/h7-12,15-16,19,21,23,31,34H,5-6,13-14H2,1-4H3,(H,29,35)(H2,27,28,33)/t15-,19+,21+,23?,25+,40?/m0/s1
• InChIKey: YQAURHCOXOFWNH-AGDPAWLSSA-N
• XLogP: 2.65
• TPSA: 184.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.01
LogP ≤ 5	2.65
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 2-ethylbutyl (2S)-2-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate?

The IUPAC name of 2-ethylbutyl (2S)-2-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate (CID 70799129) is 2-ethylbutyl (2S)-2-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate.

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

The canonical SMILES for 2-ethylbutyl (2S)-2-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate is CCC(CC)COC(=O)[C@H](C)NP(=O)(OC[C@H]1OC(n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccc(Cl)cc1.

What is the InChIKey of 2-ethylbutyl (2S)-2-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate?

The InChIKey is YQAURHCOXOFWNH-AGDPAWLSSA-N. The full InChI is InChI=1S/C25H36ClN4O9P/c1-5-16(6-2)13-36-22(32)15(3)29-40(35,39-18-9-7-17(26)8-10-18)37-14-19-21(31)25(4,34)23(38-19)30-12-11-20(27)28-24(30)33/h7-12,15-16,19,21,23,31,34H,5-6,13-14H2,1-4H3,(H,29,35)(H2,27,28,33)/t15-,19+,21+,23?,25+,40?/m0/s1.

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

2-ethylbutyl (2S)-2-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 603.01 g/mol, XLogP of 2.65, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylbutyl (2S)-2-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 70799129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).