[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,4S,6S)-4-hydroxy-6-methyl-5-oxooxan-2-yl] phosphate

C16H22N2O14P2-2 — CID 90657968

About [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,4S,6S)-4-hydroxy-6-methyl-5-oxooxan-2-yl] phosphate

[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,4S,6S)-4-hydroxy-6-methyl-5-oxooxan-2-yl] phosphate (PubChem CID 90657968) has the molecular formula C16H22N2O14P2-2 and a molecular weight of 528.30 g/mol. Its IUPAC name is [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,4S,6S)-4-hydroxy-6-methyl-5-oxooxan-2-yl] phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,4S,6S)-4-hydroxy-6-methyl-5-oxooxan-2-yl] phosphate
• PubChem CID: 90657968
• Molecular Formula: C16H22N2O14P2-2
• Molecular Weight: 528.30 g/mol
• Exact Mass: 528.06
• IUPAC Name: [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,4S,6S)-4-hydroxy-6-methyl-5-oxooxan-2-yl] phosphate
• SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3C[C@H](O)C(=O)[C@H](C)O3)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9-,10-,11+,12+,13+/m0/s1
• InChIKey: AONILRCSLAIOQE-DVWMECQTSA-L
• XLogP: -2.46
• TPSA: 238.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.30
LogP ≤ 5	-2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,4S,6S)-4-hydroxy-6-methyl-5-oxooxan-2-yl] phosphate?

The IUPAC name of [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,4S,6S)-4-hydroxy-6-methyl-5-oxooxan-2-yl] phosphate (CID 90657968) is [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,4S,6S)-4-hydroxy-6-methyl-5-oxooxan-2-yl] phosphate.

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

The canonical SMILES for [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,4S,6S)-4-hydroxy-6-methyl-5-oxooxan-2-yl] phosphate is Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3C[C@H](O)C(=O)[C@H](C)O3)O2)c(=O)[nH]c1=O.

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

The InChIKey is AONILRCSLAIOQE-DVWMECQTSA-L. The full InChI is InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9-,10-,11+,12+,13+/m0/s1.

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

[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,4S,6S)-4-hydroxy-6-methyl-5-oxooxan-2-yl] phosphate has a molecular weight of 528.30 g/mol, XLogP of -2.46, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,4S,6S)-4-hydroxy-6-methyl-5-oxooxan-2-yl] phosphate is sourced from PubChem (CID 90657968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).