butyl (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

C23H32ClN4O9P — CID 70799147

About butyl (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

butyl (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 70799147) has the molecular formula C23H32ClN4O9P and a molecular weight of 574.96 g/mol. Its IUPAC name is butyl (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: butyl (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: 70799147
• Molecular Formula: C23H32ClN4O9P
• Molecular Weight: 574.96 g/mol
• Exact Mass: 574.16
• IUPAC Name: butyl (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: CCCCOC(=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/C23H32ClN4O9P/c1-4-5-12-34-20(30)14(2)27-38(33,37-16-8-6-15(24)7-9-16)35-13-17-19(29)23(3,32)21(36-17)28-11-10-18(25)26-22(28)31/h6-11,14,17,19,21,29,32H,4-5,12-13H2,1-3H3,(H,27,33)(H2,25,26,31)/t14-,17+,19+,21?,23+,38?/m0/s1
• InChIKey: RHRWOYUWEVTAKW-WPTNCUQNSA-N
• XLogP: 2.01
• TPSA: 184.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.96
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl (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 butyl (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 70799147) is butyl (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 butyl (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 butyl (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 CCCCOC(=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 butyl (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 RHRWOYUWEVTAKW-WPTNCUQNSA-N. The full InChI is InChI=1S/C23H32ClN4O9P/c1-4-5-12-34-20(30)14(2)27-38(33,37-16-8-6-15(24)7-9-16)35-13-17-19(29)23(3,32)21(36-17)28-11-10-18(25)26-22(28)31/h6-11,14,17,19,21,29,32H,4-5,12-13H2,1-3H3,(H,27,33)(H2,25,26,31)/t14-,17+,19+,21?,23+,38?/m0/s1.

What are the key properties of butyl (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?

butyl (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 574.96 g/mol, XLogP of 2.01, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (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 70799147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).