N-[(2R,3R,4R,5S,6R)-4-[[2-carboxypropyl(hydroxy)phosphoryl]methoxy]-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate

C22H35N3O21P3- — CID 102020637

About N-[(2R,3R,4R,5S,6R)-4-[[2-carboxypropyl(hydroxy)phosphoryl]methoxy]-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate

N-[(2R,3R,4R,5S,6R)-4-[[2-carboxypropyl(hydroxy)phosphoryl]methoxy]-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate (PubChem CID 102020637) has the molecular formula C22H35N3O21P3- and a molecular weight of 770.44 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-4-[[2-carboxypropyl(hydroxy)phosphoryl]methoxy]-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate.

Molecular Properties

• Compound Name: N-[(2R,3R,4R,5S,6R)-4-[[2-carboxypropyl(hydroxy)phosphoryl]methoxy]-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate
• PubChem CID: 102020637
• Molecular Formula: C22H35N3O21P3-
• Molecular Weight: 770.44 g/mol
• Exact Mass: 770.10
• IUPAC Name: N-[(2R,3R,4R,5S,6R)-4-[[2-carboxypropyl(hydroxy)phosphoryl]methoxy]-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate
• SMILES: C/C([O-])=N\[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OCP(=O)(O)CC(C)C(=O)O
• InChI: InChI=1S/C22H36N3O21P3/c1-9(20(32)33)7-47(35,36)8-41-18-14(23-10(2)27)21(44-11(5-26)16(18)30)45-49(39,40)46-48(37,38)42-6-12-15(29)17(31)19(43-12)25-4-3-13(28)24-22(25)34/h3-4,9,11-12,14-19,21,26,29-31H,5-8H2,1-2H3,(H,23,27)(H,32,33)(H,35,36)(H,37,38)(H,39,40)(H,24,28,34)/p-1/t9?,11-,12-,14-,15-,16-,17-,18-,19-,21-/m1/s1
• InChIKey: NMLCYCQFQPQPBR-MNQLMGRZSA-M
• XLogP: -4.03
• TPSA: 375.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.44
LogP ≤ 5	-4.03
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-4-[[2-carboxypropyl(hydroxy)phosphoryl]methoxy]-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate?

The IUPAC name of N-[(2R,3R,4R,5S,6R)-4-[[2-carboxypropyl(hydroxy)phosphoryl]methoxy]-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate (CID 102020637) is N-[(2R,3R,4R,5S,6R)-4-[[2-carboxypropyl(hydroxy)phosphoryl]methoxy]-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate.

What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-4-[[2-carboxypropyl(hydroxy)phosphoryl]methoxy]-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate?

The canonical SMILES for N-[(2R,3R,4R,5S,6R)-4-[[2-carboxypropyl(hydroxy)phosphoryl]methoxy]-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate is C/C([O-])=N\[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OCP(=O)(O)CC(C)C(=O)O.

What is the InChIKey of N-[(2R,3R,4R,5S,6R)-4-[[2-carboxypropyl(hydroxy)phosphoryl]methoxy]-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate?

The InChIKey is NMLCYCQFQPQPBR-MNQLMGRZSA-M. The full InChI is InChI=1S/C22H36N3O21P3/c1-9(20(32)33)7-47(35,36)8-41-18-14(23-10(2)27)21(44-11(5-26)16(18)30)45-49(39,40)46-48(37,38)42-6-12-15(29)17(31)19(43-12)25-4-3-13(28)24-22(25)34/h3-4,9,11-12,14-19,21,26,29-31H,5-8H2,1-2H3,(H,23,27)(H,32,33)(H,35,36)(H,37,38)(H,39,40)(H,24,28,34)/p-1/t9?,11-,12-,14-,15-,16-,17-,18-,19-,21-/m1/s1.

What are the key properties of N-[(2R,3R,4R,5S,6R)-4-[[2-carboxypropyl(hydroxy)phosphoryl]methoxy]-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate?

N-[(2R,3R,4R,5S,6R)-4-[[2-carboxypropyl(hydroxy)phosphoryl]methoxy]-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate has a molecular weight of 770.44 g/mol, XLogP of -4.03, 16 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R,4R,5S,6R)-4-[[2-carboxypropyl(hydroxy)phosphoryl]methoxy]-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate is sourced from PubChem (CID 102020637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).