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

C22H29ClN7O8P — CID 66562426

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

propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]amino]propanoate (PubChem CID 66562426) has the molecular formula C22H29ClN7O8P and a molecular weight of 585.94 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]amino]propanoate
• PubChem CID: 66562426
• Molecular Formula: C22H29ClN7O8P
• Molecular Weight: 585.94 g/mol
• Exact Mass: 585.15
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(N=[N+]=[N-])[C@@H]1O)Oc1ccccc1Cl
• InChI: InChI=1S/C22H29ClN7O8P/c1-12(2)36-19(32)13(3)27-39(34,38-15-8-6-5-7-14(15)23)35-11-16-18(31)22(4,28-29-25)20(37-16)30-10-9-17(24)26-21(30)33/h5-10,12-13,16,18,20,31H,11H2,1-4H3,(H,27,34)(H2,24,26,33)/t13-,16+,18+,20+,22+,39?/m0/s1
• InChIKey: FXKOXVDJGBOPQZ-AYUAHIRNSA-N
• XLogP: 2.94
• TPSA: 212.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.94
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]amino]propanoate (CID 66562426) is propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(N=[N+]=[N-])[C@@H]1O)Oc1ccccc1Cl.

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

The InChIKey is FXKOXVDJGBOPQZ-AYUAHIRNSA-N. The full InChI is InChI=1S/C22H29ClN7O8P/c1-12(2)36-19(32)13(3)27-39(34,38-15-8-6-5-7-14(15)23)35-11-16-18(31)22(4,28-29-25)20(37-16)30-10-9-17(24)26-21(30)33/h5-10,12-13,16,18,20,31H,11H2,1-4H3,(H,27,34)(H2,24,26,33)/t13-,16+,18+,20+,22+,39?/m0/s1.

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

propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 585.94 g/mol, XLogP of 2.94, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 66562426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).