[[(2R,4S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,4S,5S)-4-(dimethylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

C18H31N3O15P2 — CID 88956585

About [[(2R,4S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,4S,5S)-4-(dimethylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

[[(2R,4S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,4S,5S)-4-(dimethylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate (PubChem CID 88956585) has the molecular formula C18H31N3O15P2 and a molecular weight of 591.40 g/mol. Its IUPAC name is [[(2R,4S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,4S,5S)-4-(dimethylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,4S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,4S,5S)-4-(dimethylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
• PubChem CID: 88956585
• Molecular Formula: C18H31N3O15P2
• Molecular Weight: 591.40 g/mol
• Exact Mass: 591.12
• IUPAC Name: [[(2R,4S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,4S,5S)-4-(dimethylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
• SMILES: C=C1NC(=O)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2OC(CO)[C@@H](O)[C@H](N(C)C)C2O)C(O)[C@@H]1O
• InChI: InChI=1S/C18H31N3O15P2/c1-8-19-11(23)4-5-21(8)17-16(27)14(25)10(33-17)7-32-37(28,29)36-38(30,31)35-18-15(26)12(20(2)3)13(24)9(6-22)34-18/h4-5,9-10,12-18,22,24-27H,1,6-7H2,2-3H3,(H,19,23)(H,28,29)(H,30,31)/t9?,10-,12+,13-,14?,15?,16+,17-,18-/m1/s1
• InChIKey: XUAZAMXHENGSSS-PMHZTKNOSA-N
• XLogP: -3.53
• TPSA: 257.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	591.40
LogP ≤ 5	-3.53
H-Bond Donors ≤ 5	8
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,4S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,4S,5S)-4-(dimethylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?

The IUPAC name of [[(2R,4S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,4S,5S)-4-(dimethylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate (CID 88956585) is [[(2R,4S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,4S,5S)-4-(dimethylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate.

What is the SMILES notation for [[(2R,4S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,4S,5S)-4-(dimethylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?

The canonical SMILES for [[(2R,4S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,4S,5S)-4-(dimethylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate is C=C1NC(=O)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2OC(CO)[C@@H](O)[C@H](N(C)C)C2O)C(O)[C@@H]1O.

What is the InChIKey of [[(2R,4S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,4S,5S)-4-(dimethylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?

The InChIKey is XUAZAMXHENGSSS-PMHZTKNOSA-N. The full InChI is InChI=1S/C18H31N3O15P2/c1-8-19-11(23)4-5-21(8)17-16(27)14(25)10(33-17)7-32-37(28,29)36-38(30,31)35-18-15(26)12(20(2)3)13(24)9(6-22)34-18/h4-5,9-10,12-18,22,24-27H,1,6-7H2,2-3H3,(H,19,23)(H,28,29)(H,30,31)/t9?,10-,12+,13-,14?,15?,16+,17-,18-/m1/s1.

What are the key properties of [[(2R,4S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,4S,5S)-4-(dimethylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?

[[(2R,4S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,4S,5S)-4-(dimethylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate has a molecular weight of 591.40 g/mol, XLogP of -3.53, 10 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,4S,5S)-4-(dimethylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 88956585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).