ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-(difluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H29ClF2N7O7P — CID 166015995

About ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-(difluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-(difluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 166015995) has the molecular formula C23H29ClF2N7O7P and a molecular weight of 619.95 g/mol. Its IUPAC name is ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-(difluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-(difluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 166015995
• Molecular Formula: C23H29ClF2N7O7P
• Molecular Weight: 619.95 g/mol
• Exact Mass: 619.15
• IUPAC Name: ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-(difluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(NC)nc(N)nc32)[C@@](Cl)(C(F)F)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C23H29ClF2N7O7P/c1-4-37-19(35)12(2)32-41(36,40-13-8-6-5-7-9-13)38-10-14-16(34)23(24,20(25)26)21(39-14)33-11-29-15-17(28-3)30-22(27)31-18(15)33/h5-9,11-12,14,16,20-21,34H,4,10H2,1-3H3,(H,32,36)(H3,27,28,30,31)/t12-,14-,16-,21-,23+,41+/m1/s1
• InChIKey: JFKQTKPOFMVCSY-WUNFACDLSA-N
• XLogP: 2.70
• TPSA: 184.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.95
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-(difluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-(difluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 166015995) is ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-(difluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-(difluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-(difluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOC(=O)[C@@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(NC)nc(N)nc32)[C@@](Cl)(C(F)F)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-(difluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is JFKQTKPOFMVCSY-WUNFACDLSA-N. The full InChI is InChI=1S/C23H29ClF2N7O7P/c1-4-37-19(35)12(2)32-41(36,40-13-8-6-5-7-9-13)38-10-14-16(34)23(24,20(25)26)21(39-14)33-11-29-15-17(28-3)30-22(27)31-18(15)33/h5-9,11-12,14,16,20-21,34H,4,10H2,1-3H3,(H,32,36)(H3,27,28,30,31)/t12-,14-,16-,21-,23+,41+/m1/s1.

What are the key properties of ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-(difluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-(difluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 619.95 g/mol, XLogP of 2.70, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-(difluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166015995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).