[[(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] phosphate

C14H24N3O15P2- — CID 135058700

About [[(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] phosphate

[[(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] phosphate (PubChem CID 135058700) has the molecular formula C14H24N3O15P2- and a molecular weight of 536.30 g/mol. Its IUPAC name is [[(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] phosphate.

Molecular Properties

• Compound Name: [[(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] phosphate
• PubChem CID: 135058700
• Molecular Formula: C14H24N3O15P2-
• Molecular Weight: 536.30 g/mol
• Exact Mass: 536.07
• IUPAC Name: [[(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] phosphate
• SMILES: C[C@](O)(CO)[C@H](O)COP(=O)([O-])OOP(=O)(O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C14H25N3O15P2/c1-14(23,6-18)8(19)5-29-34(26,27)32-31-33(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/p-1/t7-,8+,10-,11-,12-,14-/m0/s1
• InChIKey: SSVUBNPGVBFSRF-UZXZTMNFSA-M
• XLogP: -3.90
• TPSA: 285.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	536.30
LogP ≤ 5	-3.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] phosphate?

The IUPAC name of [[(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] phosphate (CID 135058700) is [[(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] phosphate.

What is the SMILES notation for [[(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] phosphate?

The canonical SMILES for [[(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] phosphate is C[C@](O)(CO)[C@H](O)COP(=O)([O-])OOP(=O)(O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@@H](O)[C@H]1O.

What is the InChIKey of [[(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] phosphate?

The InChIKey is SSVUBNPGVBFSRF-UZXZTMNFSA-M. The full InChI is InChI=1S/C14H25N3O15P2/c1-14(23,6-18)8(19)5-29-34(26,27)32-31-33(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/p-1/t7-,8+,10-,11-,12-,14-/m0/s1.

What are the key properties of [[(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] phosphate?

[[(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] phosphate has a molecular weight of 536.30 g/mol, XLogP of -3.90, 12 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] phosphate is sourced from PubChem (CID 135058700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).