[2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dichlorophenoxy]-[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]imino-oxidophosphanium

C23H28Cl2N7O9P — CID 141263607

About [2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dichlorophenoxy]-[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]imino-oxidophosphanium

[2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dichlorophenoxy]-[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]imino-oxidophosphanium (PubChem CID 141263607) has the molecular formula C23H28Cl2N7O9P and a molecular weight of 648.40 g/mol. Its IUPAC name is [2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dichlorophenoxy]-[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]imino-oxidophosphanium.

Molecular Properties

• Compound Name: [2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dichlorophenoxy]-[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]imino-oxidophosphanium
• PubChem CID: 141263607
• Molecular Formula: C23H28Cl2N7O9P
• Molecular Weight: 648.40 g/mol
• Exact Mass: 647.11
• IUPAC Name: [2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dichlorophenoxy]-[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]imino-oxidophosphanium
• SMILES: CCOC(=O)[C@H](CC(C)C)/N=[P+](\[O-])Oc1ccc(Cl)c(Cl)c1OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C23H28Cl2N7O9P/c1-4-38-21(35)13(9-11(2)3)29-42(37)41-14-6-5-12(24)16(25)18(14)39-10-23(30-31-27)19(34)17(33)20(40-23)32-8-7-15(26)28-22(32)36/h5-8,11,13,17,19-20,33-34H,4,9-10H2,1-3H3,(H2,26,28,36)/t13-,17+,19-,20+,23+/m0/s1
• InChIKey: XPWDTHJVHXGBFG-WJHGBJRRSA-N
• XLogP: 2.68
• TPSA: 239.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.40
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dichlorophenoxy]-[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]imino-oxidophosphanium?

The IUPAC name of [2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dichlorophenoxy]-[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]imino-oxidophosphanium (CID 141263607) is [2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dichlorophenoxy]-[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]imino-oxidophosphanium.

What is the SMILES notation for [2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dichlorophenoxy]-[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]imino-oxidophosphanium?

The canonical SMILES for [2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dichlorophenoxy]-[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]imino-oxidophosphanium is CCOC(=O)[C@H](CC(C)C)/N=[P+](\[O-])Oc1ccc(Cl)c(Cl)c1OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O.

What is the InChIKey of [2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dichlorophenoxy]-[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]imino-oxidophosphanium?

The InChIKey is XPWDTHJVHXGBFG-WJHGBJRRSA-N. The full InChI is InChI=1S/C23H28Cl2N7O9P/c1-4-38-21(35)13(9-11(2)3)29-42(37)41-14-6-5-12(24)16(25)18(14)39-10-23(30-31-27)19(34)17(33)20(40-23)32-8-7-15(26)28-22(32)36/h5-8,11,13,17,19-20,33-34H,4,9-10H2,1-3H3,(H2,26,28,36)/t13-,17+,19-,20+,23+/m0/s1.

What are the key properties of [2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dichlorophenoxy]-[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]imino-oxidophosphanium?

[2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dichlorophenoxy]-[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]imino-oxidophosphanium has a molecular weight of 648.40 g/mol, XLogP of 2.68, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dichlorophenoxy]-[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]imino-oxidophosphanium is sourced from PubChem (CID 141263607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).