2-propylpentyl (2S)-2-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate

C27H38ClN6O9P — CID 51347526

About 2-propylpentyl (2S)-2-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate

2-propylpentyl (2S)-2-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate (PubChem CID 51347526) has the molecular formula C27H38ClN6O9P and a molecular weight of 657.06 g/mol. Its IUPAC name is 2-propylpentyl (2S)-2-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-propylpentyl (2S)-2-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate
• PubChem CID: 51347526
• Molecular Formula: C27H38ClN6O9P
• Molecular Weight: 657.06 g/mol
• Exact Mass: 656.21
• IUPAC Name: 2-propylpentyl (2S)-2-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate
• SMILES: CCCC(CCC)COC(=O)[C@H](C)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](C)[C@@H]1O)Oc1ccc(Cl)cc1
• InChI: InChI=1S/C27H38ClN6O9P/c1-5-7-19(8-6-2)15-40-25(37)18(4)31-44(39,43-21-11-9-20(28)10-12-21)41-16-27(32-33-29)23(36)17(3)24(42-27)34-14-13-22(35)30-26(34)38/h9-14,17-19,23-24,36H,5-8,15-16H2,1-4H3,(H,31,39)(H,30,35,38)/t17-,18-,23-,24+,27+,44?/m0/s1
• InChIKey: RPJUNLDYZPLQEF-XDWKRTECSA-N
• XLogP: 4.66
• TPSA: 206.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.06
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-propylpentyl (2S)-2-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate?

The IUPAC name of 2-propylpentyl (2S)-2-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate (CID 51347526) is 2-propylpentyl (2S)-2-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate.

What is the SMILES notation for 2-propylpentyl (2S)-2-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate?

The canonical SMILES for 2-propylpentyl (2S)-2-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate is CCCC(CCC)COC(=O)[C@H](C)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](C)[C@@H]1O)Oc1ccc(Cl)cc1.

What is the InChIKey of 2-propylpentyl (2S)-2-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate?

The InChIKey is RPJUNLDYZPLQEF-XDWKRTECSA-N. The full InChI is InChI=1S/C27H38ClN6O9P/c1-5-7-19(8-6-2)15-40-25(37)18(4)31-44(39,43-21-11-9-20(28)10-12-21)41-16-27(32-33-29)23(36)17(3)24(42-27)34-14-13-22(35)30-26(34)38/h9-14,17-19,23-24,36H,5-8,15-16H2,1-4H3,(H,31,39)(H,30,35,38)/t17-,18-,23-,24+,27+,44?/m0/s1.

What are the key properties of 2-propylpentyl (2S)-2-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate?

2-propylpentyl (2S)-2-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 657.06 g/mol, XLogP of 4.66, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-propylpentyl (2S)-2-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 51347526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).