ethyl 2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methoxy-2-methylpropanoate

C22H29ClN3O10P — CID 153237968

About ethyl 2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methoxy-2-methylpropanoate

ethyl 2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methoxy-2-methylpropanoate (PubChem CID 153237968) has the molecular formula C22H29ClN3O10P and a molecular weight of 561.91 g/mol. Its IUPAC name is ethyl 2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methoxy-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methoxy-2-methylpropanoate
• PubChem CID: 153237968
• Molecular Formula: C22H29ClN3O10P
• Molecular Weight: 561.91 g/mol
• Exact Mass: 561.13
• IUPAC Name: ethyl 2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methoxy-2-methylpropanoate
• SMILES: CCOC(=O)C(C)(COC)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](Cl)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C22H29ClN3O10P/c1-4-33-20(29)22(2,13-32-3)25-37(31,36-14-8-6-5-7-9-14)34-12-15-18(28)17(23)19(35-15)26-11-10-16(27)24-21(26)30/h5-11,15,17-19,28H,4,12-13H2,1-3H3,(H,25,31)(H,24,27,30)/t15-,17+,18-,19-,22?,37?/m1/s1
• InChIKey: WQWHFBKQDUOWOC-LPCAJPQSSA-N
• XLogP: 1.16
• TPSA: 167.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.91
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methoxy-2-methylpropanoate?

The IUPAC name of ethyl 2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methoxy-2-methylpropanoate (CID 153237968) is ethyl 2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methoxy-2-methylpropanoate.

What is the SMILES notation for ethyl 2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methoxy-2-methylpropanoate?

The canonical SMILES for ethyl 2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methoxy-2-methylpropanoate is CCOC(=O)C(C)(COC)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](Cl)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of ethyl 2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methoxy-2-methylpropanoate?

The InChIKey is WQWHFBKQDUOWOC-LPCAJPQSSA-N. The full InChI is InChI=1S/C22H29ClN3O10P/c1-4-33-20(29)22(2,13-32-3)25-37(31,36-14-8-6-5-7-9-14)34-12-15-18(28)17(23)19(35-15)26-11-10-16(27)24-21(26)30/h5-11,15,17-19,28H,4,12-13H2,1-3H3,(H,25,31)(H,24,27,30)/t15-,17+,18-,19-,22?,37?/m1/s1.

What are the key properties of ethyl 2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methoxy-2-methylpropanoate?

ethyl 2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methoxy-2-methylpropanoate has a molecular weight of 561.91 g/mol, XLogP of 1.16, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methoxy-2-methylpropanoate is sourced from PubChem (CID 153237968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).