(2R,4S,5R)-2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5,6-trihydroxyoxane-2-carboxylate

C15H20N3O14P-2 — CID 59441417

About (2R,4S,5R)-2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5,6-trihydroxyoxane-2-carboxylate

(2R,4S,5R)-2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5,6-trihydroxyoxane-2-carboxylate (PubChem CID 59441417) has the molecular formula C15H20N3O14P-2 and a molecular weight of 497.31 g/mol. Its IUPAC name is (2R,4S,5R)-2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5,6-trihydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: (2R,4S,5R)-2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5,6-trihydroxyoxane-2-carboxylate
• PubChem CID: 59441417
• Molecular Formula: C15H20N3O14P-2
• Molecular Weight: 497.31 g/mol
• Exact Mass: 497.07
• IUPAC Name: (2R,4S,5R)-2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5,6-trihydroxyoxane-2-carboxylate
• SMILES: Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O[C@@]3(C(=O)[O-])C[C@H](O)[C@@H](O)C(O)O3)[C@H](O)C2O)c(=O)n1
• InChI: InChI=1S/C15H22N3O14P/c16-7-1-2-18(14(26)17-7)11-10(22)9(21)6(30-11)4-29-33(27,28)32-15(13(24)25)3-5(19)8(20)12(23)31-15/h1-2,5-6,8-12,19-23H,3-4H2,(H,24,25)(H,27,28)(H2,16,17,26)/p-2/t5-,6+,8+,9-,10?,11+,12?,15+/m0/s1
• InChIKey: TTXDLQQPRKEIAC-SMASDSFFSA-L
• XLogP: -6.15
• TPSA: 279.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	497.31
LogP ≤ 5	-6.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5,6-trihydroxyoxane-2-carboxylate?

The IUPAC name of (2R,4S,5R)-2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5,6-trihydroxyoxane-2-carboxylate (CID 59441417) is (2R,4S,5R)-2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5,6-trihydroxyoxane-2-carboxylate.

What is the SMILES notation for (2R,4S,5R)-2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5,6-trihydroxyoxane-2-carboxylate?

The canonical SMILES for (2R,4S,5R)-2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5,6-trihydroxyoxane-2-carboxylate is Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O[C@@]3(C(=O)[O-])C[C@H](O)[C@@H](O)C(O)O3)[C@H](O)C2O)c(=O)n1.

What is the InChIKey of (2R,4S,5R)-2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5,6-trihydroxyoxane-2-carboxylate?

The InChIKey is TTXDLQQPRKEIAC-SMASDSFFSA-L. The full InChI is InChI=1S/C15H22N3O14P/c16-7-1-2-18(14(26)17-7)11-10(22)9(21)6(30-11)4-29-33(27,28)32-15(13(24)25)3-5(19)8(20)12(23)31-15/h1-2,5-6,8-12,19-23H,3-4H2,(H,24,25)(H,27,28)(H2,16,17,26)/p-2/t5-,6+,8+,9-,10?,11+,12?,15+/m0/s1.

What are the key properties of (2R,4S,5R)-2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5,6-trihydroxyoxane-2-carboxylate?

(2R,4S,5R)-2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5,6-trihydroxyoxane-2-carboxylate has a molecular weight of 497.31 g/mol, XLogP of -6.15, 7 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R)-2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5,6-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 59441417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).