4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-(2-nitrophenyl)ethoxymethyl]pyrimidin-2-one;[[(2R,5R)-5-[4-amino-5-[1-(2-nitrophenyl)ethoxymethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C36H47N8O23P3 — CID 161393846

About 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-(2-nitrophenyl)ethoxymethyl]pyrimidin-2-one;[[(2R,5R)-5-[4-amino-5-[1-(2-nitrophenyl)ethoxymethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-(2-nitrophenyl)ethoxymethyl]pyrimidin-2-one;[[(2R,5R)-5-[4-amino-5-[1-(2-nitrophenyl)ethoxymethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 161393846) has the molecular formula C36H47N8O23P3 and a molecular weight of 1052.73 g/mol. Its IUPAC name is 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-(2-nitrophenyl)ethoxymethyl]pyrimidin-2-one;[[(2R,5R)-5-[4-amino-5-[1-(2-nitrophenyl)ethoxymethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-(2-nitrophenyl)ethoxymethyl]pyrimidin-2-one;[[(2R,5R)-5-[4-amino-5-[1-(2-nitrophenyl)ethoxymethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 161393846
• Molecular Formula: C36H47N8O23P3
• Molecular Weight: 1052.73 g/mol
• Exact Mass: 1052.20
• IUPAC Name: 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-(2-nitrophenyl)ethoxymethyl]pyrimidin-2-one;[[(2R,5R)-5-[4-amino-5-[1-(2-nitrophenyl)ethoxymethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CC(OCc1cn([C@H]2CC(O)[C@@H](CO)O2)c(=O)nc1N)c1ccccc1[N+](=O)[O-].CC(OCc1cn([C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1N)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C18H25N4O16P3.C18H22N4O7/c1-10(12-4-2-3-5-13(12)22(25)26)34-8-11-7-21(18(24)20-17(11)19)16-6-14(23)15(36-16)9-35-40(30,31)38-41(32,33)37-39(27,28)29;1-10(12-4-2-3-5-13(12)22(26)27)28-9-11-7-21(18(25)20-17(11)19)16-6-14(24)15(8-23)29-16/h2-5,7,10,14-16,23H,6,8-9H2,1H3,(H,30,31)(H,32,33)(H2,19,20,24)(H2,27,28,29);2-5,7,10,14-16,23-24H,6,8-9H2,1H3,(H2,19,20,25)/t2*10?,14?,15-,16-/m11/s1
• InChIKey: VTIIWXUADWKFEE-PNSRCCIFSA-N
• XLogP: 1.66
• TPSA: 465.53 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.73
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-(2-nitrophenyl)ethoxymethyl]pyrimidin-2-one;[[(2R,5R)-5-[4-amino-5-[1-(2-nitrophenyl)ethoxymethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-(2-nitrophenyl)ethoxymethyl]pyrimidin-2-one;[[(2R,5R)-5-[4-amino-5-[1-(2-nitrophenyl)ethoxymethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 161393846) is 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-(2-nitrophenyl)ethoxymethyl]pyrimidin-2-one;[[(2R,5R)-5-[4-amino-5-[1-(2-nitrophenyl)ethoxymethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-(2-nitrophenyl)ethoxymethyl]pyrimidin-2-one;[[(2R,5R)-5-[4-amino-5-[1-(2-nitrophenyl)ethoxymethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-(2-nitrophenyl)ethoxymethyl]pyrimidin-2-one;[[(2R,5R)-5-[4-amino-5-[1-(2-nitrophenyl)ethoxymethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC(OCc1cn([C@H]2CC(O)[C@@H](CO)O2)c(=O)nc1N)c1ccccc1[N+](=O)[O-].CC(OCc1cn([C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1N)c1ccccc1[N+](=O)[O-].

What is the InChIKey of 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-(2-nitrophenyl)ethoxymethyl]pyrimidin-2-one;[[(2R,5R)-5-[4-amino-5-[1-(2-nitrophenyl)ethoxymethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is VTIIWXUADWKFEE-PNSRCCIFSA-N. The full InChI is InChI=1S/C18H25N4O16P3.C18H22N4O7/c1-10(12-4-2-3-5-13(12)22(25)26)34-8-11-7-21(18(24)20-17(11)19)16-6-14(23)15(36-16)9-35-40(30,31)38-41(32,33)37-39(27,28)29;1-10(12-4-2-3-5-13(12)22(26)27)28-9-11-7-21(18(25)20-17(11)19)16-6-14(24)15(8-23)29-16/h2-5,7,10,14-16,23H,6,8-9H2,1H3,(H,30,31)(H,32,33)(H2,19,20,24)(H2,27,28,29);2-5,7,10,14-16,23-24H,6,8-9H2,1H3,(H2,19,20,25)/t2*10?,14?,15-,16-/m11/s1.

What are the key properties of 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-(2-nitrophenyl)ethoxymethyl]pyrimidin-2-one;[[(2R,5R)-5-[4-amino-5-[1-(2-nitrophenyl)ethoxymethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-(2-nitrophenyl)ethoxymethyl]pyrimidin-2-one;[[(2R,5R)-5-[4-amino-5-[1-(2-nitrophenyl)ethoxymethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 1052.73 g/mol, XLogP of 1.66, 20 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-(2-nitrophenyl)ethoxymethyl]pyrimidin-2-one;[[(2R,5R)-5-[4-amino-5-[1-(2-nitrophenyl)ethoxymethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 161393846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).