[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2R,4S,5R,6R)-5-methoxy-4,6-dimethyl-4-nitrooxan-2-yl] hydrogen phosphate

C18H29N3O15P2 — CID 90659140

About [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2R,4S,5R,6R)-5-methoxy-4,6-dimethyl-4-nitrooxan-2-yl] hydrogen phosphate

[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2R,4S,5R,6R)-5-methoxy-4,6-dimethyl-4-nitrooxan-2-yl] hydrogen phosphate (PubChem CID 90659140) has the molecular formula C18H29N3O15P2 and a molecular weight of 589.38 g/mol. Its IUPAC name is [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2R,4S,5R,6R)-5-methoxy-4,6-dimethyl-4-nitrooxan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2R,4S,5R,6R)-5-methoxy-4,6-dimethyl-4-nitrooxan-2-yl] hydrogen phosphate
• PubChem CID: 90659140
• Molecular Formula: C18H29N3O15P2
• Molecular Weight: 589.38 g/mol
• Exact Mass: 589.11
• IUPAC Name: [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2R,4S,5R,6R)-5-methoxy-4,6-dimethyl-4-nitrooxan-2-yl] hydrogen phosphate
• SMILES: CO[C@H]1[C@@H](C)O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)C[C@]1(C)[N+](=O)[O-]
• InChI: InChI=1S/C18H29N3O15P2/c1-9-7-20(17(24)19-16(9)23)13-5-11(22)12(34-13)8-32-37(27,28)36-38(29,30)35-14-6-18(3,21(25)26)15(31-4)10(2)33-14/h7,10-15,22H,5-6,8H2,1-4H3,(H,27,28)(H,29,30)(H,19,23,24)/t10-,11+,12-,13-,14-,15+,18+/m1/s1
• InChIKey: UOKMGZNPGFVBLH-HNYOUTLDSA-N
• XLogP: -0.07
• TPSA: 248.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.38
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2R,4S,5R,6R)-5-methoxy-4,6-dimethyl-4-nitrooxan-2-yl] hydrogen phosphate?

The IUPAC name of [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2R,4S,5R,6R)-5-methoxy-4,6-dimethyl-4-nitrooxan-2-yl] hydrogen phosphate (CID 90659140) is [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2R,4S,5R,6R)-5-methoxy-4,6-dimethyl-4-nitrooxan-2-yl] hydrogen phosphate.

What is the SMILES notation for [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2R,4S,5R,6R)-5-methoxy-4,6-dimethyl-4-nitrooxan-2-yl] hydrogen phosphate?

The canonical SMILES for [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2R,4S,5R,6R)-5-methoxy-4,6-dimethyl-4-nitrooxan-2-yl] hydrogen phosphate is CO[C@H]1[C@@H](C)O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)C[C@]1(C)[N+](=O)[O-].

What is the InChIKey of [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2R,4S,5R,6R)-5-methoxy-4,6-dimethyl-4-nitrooxan-2-yl] hydrogen phosphate?

The InChIKey is UOKMGZNPGFVBLH-HNYOUTLDSA-N. The full InChI is InChI=1S/C18H29N3O15P2/c1-9-7-20(17(24)19-16(9)23)13-5-11(22)12(34-13)8-32-37(27,28)36-38(29,30)35-14-6-18(3,21(25)26)15(31-4)10(2)33-14/h7,10-15,22H,5-6,8H2,1-4H3,(H,27,28)(H,29,30)(H,19,23,24)/t10-,11+,12-,13-,14-,15+,18+/m1/s1.

What are the key properties of [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2R,4S,5R,6R)-5-methoxy-4,6-dimethyl-4-nitrooxan-2-yl] hydrogen phosphate?

[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2R,4S,5R,6R)-5-methoxy-4,6-dimethyl-4-nitrooxan-2-yl] hydrogen phosphate has a molecular weight of 589.38 g/mol, XLogP of -0.07, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2R,4S,5R,6R)-5-methoxy-4,6-dimethyl-4-nitrooxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 90659140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).