[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(2-nitrophenyl)methoxy]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

C16H17N3O17P3-3 — CID 175683735

About [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(2-nitrophenyl)methoxy]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(2-nitrophenyl)methoxy]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (PubChem CID 175683735) has the molecular formula C16H17N3O17P3-3 and a molecular weight of 616.24 g/mol. Its IUPAC name is [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(2-nitrophenyl)methoxy]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(2-nitrophenyl)methoxy]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
• PubChem CID: 175683735
• Molecular Formula: C16H17N3O17P3-3
• Molecular Weight: 616.24 g/mol
• Exact Mass: 615.98
• IUPAC Name: [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(2-nitrophenyl)methoxy]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
• SMILES: O=c1nc(OCc2ccccc2[N+](=O)[O-])ccn1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C16H20N3O17P3/c20-13-11(8-33-38(28,29)36-39(30,31)35-37(25,26)27)34-15(14(13)21)18-6-5-12(17-16(18)22)32-7-9-3-1-2-4-10(9)19(23)24/h1-6,11,13-15,20-21H,7-8H2,(H,28,29)(H,30,31)(H2,25,26,27)/p-3/t11-,13-,14-,15-/m1/s1
• InChIKey: RYYMQEJALABJPN-NMFUWQPSSA-K
• XLogP: -2.20
• TPSA: 305.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.24
LogP ≤ 5	-2.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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 [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(2-nitrophenyl)methoxy]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?

The IUPAC name of [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(2-nitrophenyl)methoxy]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (CID 175683735) is [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(2-nitrophenyl)methoxy]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.

What is the SMILES notation for [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(2-nitrophenyl)methoxy]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?

The canonical SMILES for [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(2-nitrophenyl)methoxy]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is O=c1nc(OCc2ccccc2[N+](=O)[O-])ccn1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O.

What is the InChIKey of [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(2-nitrophenyl)methoxy]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?

The InChIKey is RYYMQEJALABJPN-NMFUWQPSSA-K. The full InChI is InChI=1S/C16H20N3O17P3/c20-13-11(8-33-38(28,29)36-39(30,31)35-37(25,26)27)34-15(14(13)21)18-6-5-12(17-16(18)22)32-7-9-3-1-2-4-10(9)19(23)24/h1-6,11,13-15,20-21H,7-8H2,(H,28,29)(H,30,31)(H2,25,26,27)/p-3/t11-,13-,14-,15-/m1/s1.

What are the key properties of [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(2-nitrophenyl)methoxy]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?

[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(2-nitrophenyl)methoxy]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate has a molecular weight of 616.24 g/mol, XLogP of -2.20, 12 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(2-nitrophenyl)methoxy]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is sourced from PubChem (CID 175683735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).