[[(2R,3S,4R,5R)-5-(6-amino-2-oxo-4,5-dihydropyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] hydrogen phosphate

C14H27N3O14P2 — CID 51346196

IUPAC[[(2R,3S,4R,5R)-5-(6-amino-2-oxo-4,5-dihydropyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] hydrogen phosphate
SMILESC[C@](O)(CO)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2CCC(N)=NC2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H27N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h7-8,10-12,18-21,23H,2-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/t7-,8-,10-,11-,12-,14+/m1/s1
InChIKeyWQYYDTZTMPVINK-XHIBXCGHSA-N
MW523.33 g/mol
LogP-3.03
Rot. Bonds11

About [[(2R,3S,4R,5R)-5-(6-amino-2-oxo-4,5-dihydropyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] hydrogen phosphate

[[(2R,3S,4R,5R)-5-(6-amino-2-oxo-4,5-dihydropyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] hydrogen phosphate (PubChem CID 51346196) has the molecular formula C14H27N3O14P2 and a molecular weight of 523.33 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-amino-2-oxo-4,5-dihydropyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-(6-amino-2-oxo-4,5-dihydropyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] hydrogen phosphate
PubChem CID51346196
Molecular FormulaC14H27N3O14P2
Molecular Weight523.33 g/mol
Exact Mass523.10
IUPAC Name[[(2R,3S,4R,5R)-5-(6-amino-2-oxo-4,5-dihydropyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] hydrogen phosphate
SMILESC[C@](O)(CO)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2CCC(N)=NC2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H27N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h7-8,10-12,18-21,23H,2-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/t7-,8-,10-,11-,12-,14+/m1/s1
InChIKeyWQYYDTZTMPVINK-XHIBXCGHSA-N
XLogP-3.03
TPSA271.36 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500523.33
LogP ≤ 5-3.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [[(2R,3S,4R,5R)-5-(6-amino-2-oxo-4,5-dihydropyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(6-amino-2-oxo-4,5-dihydropyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] hydrogen phosphate?
The IUPAC name of [[(2R,3S,4R,5R)-5-(6-amino-2-oxo-4,5-dihydropyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] hydrogen phosphate (CID 51346196) is [[(2R,3S,4R,5R)-5-(6-amino-2-oxo-4,5-dihydropyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-(6-amino-2-oxo-4,5-dihydropyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-amino-2-oxo-4,5-dihydropyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] hydrogen phosphate is C[C@](O)(CO)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2CCC(N)=NC2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-amino-2-oxo-4,5-dihydropyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] hydrogen phosphate?
The InChIKey is WQYYDTZTMPVINK-XHIBXCGHSA-N. The full InChI is InChI=1S/C14H27N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h7-8,10-12,18-21,23H,2-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/t7-,8-,10-,11-,12-,14+/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-(6-amino-2-oxo-4,5-dihydropyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] hydrogen phosphate?
[[(2R,3S,4R,5R)-5-(6-amino-2-oxo-4,5-dihydropyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] hydrogen phosphate has a molecular weight of 523.33 g/mol, XLogP of -3.03, 11 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-(6-amino-2-oxo-4,5-dihydropyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] hydrogen phosphate is sourced from PubChem (CID 51346196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).