butyl (2S)-2-[[[(2R,3R,4R,5R)-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

C27H40ClN4O9P — CID 16722224

About butyl (2S)-2-[[[(2R,3R,4R,5R)-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

butyl (2S)-2-[[[(2R,3R,4R,5R)-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 16722224) has the molecular formula C27H40ClN4O9P and a molecular weight of 631.06 g/mol. Its IUPAC name is butyl (2S)-2-[[[(2R,3R,4R,5R)-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: butyl (2S)-2-[[[(2R,3R,4R,5R)-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: 16722224
• Molecular Formula: C27H40ClN4O9P
• Molecular Weight: 631.06 g/mol
• Exact Mass: 630.22
• IUPAC Name: butyl (2S)-2-[[[(2R,3R,4R,5R)-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: CCCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1cc(C)c(Cl)cc1C(C)C
• InChI: InChI=1S/C27H40ClN4O9P/c1-7-8-11-38-24(34)17(5)31-42(37,41-20-12-16(4)19(28)13-18(20)15(2)3)39-14-21-23(33)27(6,36)25(40-21)32-10-9-22(29)30-26(32)35/h9-10,12-13,15,17,21,23,25,33,36H,7-8,11,14H2,1-6H3,(H,31,37)(H2,29,30,35)/t17-,21+,23+,25+,27+,42?/m0/s1
• InChIKey: CTELYCABGXFWMR-WOHGMPHTSA-N
• XLogP: 3.45
• TPSA: 184.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.06
LogP ≤ 5	3.45
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,5R)-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 butyl (2S)-2-[[[(2R,3R,4R,5R)-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 16722224) is butyl (2S)-2-[[[(2R,3R,4R,5R)-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 butyl (2S)-2-[[[(2R,3R,4R,5R)-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 butyl (2S)-2-[[[(2R,3R,4R,5R)-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 CCCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1cc(C)c(Cl)cc1C(C)C.

What is the InChIKey of butyl (2S)-2-[[[(2R,3R,4R,5R)-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 CTELYCABGXFWMR-WOHGMPHTSA-N. The full InChI is InChI=1S/C27H40ClN4O9P/c1-7-8-11-38-24(34)17(5)31-42(37,41-20-12-16(4)19(28)13-18(20)15(2)3)39-14-21-23(33)27(6,36)25(40-21)32-10-9-22(29)30-26(32)35/h9-10,12-13,15,17,21,23,25,33,36H,7-8,11,14H2,1-6H3,(H,31,37)(H2,29,30,35)/t17-,21+,23+,25+,27+,42?/m0/s1.

What are the key properties of butyl (2S)-2-[[[(2R,3R,4R,5R)-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?

butyl (2S)-2-[[[(2R,3R,4R,5R)-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 631.06 g/mol, XLogP of 3.45, 13 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,5R)-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 16722224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).