methyl (2S)-2-[[[(2R,3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(3,4-dichlorophenoxy)phosphoryl]amino]propanoate

C21H23Cl2N4O9P — CID 66576271

About methyl (2S)-2-[[[(2R,3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(3,4-dichlorophenoxy)phosphoryl]amino]propanoate

methyl (2S)-2-[[[(2R,3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(3,4-dichlorophenoxy)phosphoryl]amino]propanoate (PubChem CID 66576271) has the molecular formula C21H23Cl2N4O9P and a molecular weight of 577.31 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2R,3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(3,4-dichlorophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(2R,3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(3,4-dichlorophenoxy)phosphoryl]amino]propanoate
• PubChem CID: 66576271
• Molecular Formula: C21H23Cl2N4O9P
• Molecular Weight: 577.31 g/mol
• Exact Mass: 576.06
• IUPAC Name: methyl (2S)-2-[[[(2R,3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(3,4-dichlorophenoxy)phosphoryl]amino]propanoate
• SMILES: COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(C#N)[C@@H]1O)Oc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C21H23Cl2N4O9P/c1-11(18(30)33-3)26-37(32,36-12-4-5-13(22)14(23)8-12)34-9-15-17(29)21(2,10-24)19(35-15)27-7-6-16(28)25-20(27)31/h4-8,11,15,17,19,29H,9H2,1-3H3,(H,26,32)(H,25,28,31)/t11-,15+,17+,19+,21+,37?/m0/s1
• InChIKey: BXPNPFVVZJMEDH-WDIQIBNZSA-N
• XLogP: 1.99
• TPSA: 181.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.31
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-[[[(2R,3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(3,4-dichlorophenoxy)phosphoryl]amino]propanoate (CID 66576271) is methyl (2S)-2-[[[(2R,3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(3,4-dichlorophenoxy)phosphoryl]amino]propanoate.

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

The canonical SMILES for methyl (2S)-2-[[[(2R,3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(3,4-dichlorophenoxy)phosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(C#N)[C@@H]1O)Oc1ccc(Cl)c(Cl)c1.

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

The InChIKey is BXPNPFVVZJMEDH-WDIQIBNZSA-N. The full InChI is InChI=1S/C21H23Cl2N4O9P/c1-11(18(30)33-3)26-37(32,36-12-4-5-13(22)14(23)8-12)34-9-15-17(29)21(2,10-24)19(35-15)27-7-6-16(28)25-20(27)31/h4-8,11,15,17,19,29H,9H2,1-3H3,(H,26,32)(H,25,28,31)/t11-,15+,17+,19+,21+,37?/m0/s1.

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

methyl (2S)-2-[[[(2R,3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(3,4-dichlorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 577.31 g/mol, XLogP of 1.99, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(2R,3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(3,4-dichlorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 66576271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).