[3-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]imino]-2-hydroxybutyl] dihydrogen phosphate

C13H23N4O11P — CID 101239646

IUPAC[3-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]imino]-2-hydroxybutyl] dihydrogen phosphate
SMILESC/C(=N\c1c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O)C(O)COP(=O)(O)O
InChIInChI=1S/C13H23N4O11P/c1-5(8(21)4-28-29(25,26)27)15-9-11(16-13(24)17-12(9)23)14-2-6(19)10(22)7(20)3-18/h6-8,10,18-22H,2-4H2,1H3,(H2,25,26,27)(H3,14,16,17,23,24)/b15-5+/t6-,7+,8?,10-/m0/s1
InChIKeyHWIMKEZMTUMANU-IGKYDUBQSA-N
MW442.32 g/mol
LogP-3.89
Rot. Bonds11

About [3-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]imino]-2-hydroxybutyl] dihydrogen phosphate

[3-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]imino]-2-hydroxybutyl] dihydrogen phosphate (PubChem CID 101239646) has the molecular formula C13H23N4O11P and a molecular weight of 442.32 g/mol. Its IUPAC name is [3-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]imino]-2-hydroxybutyl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]imino]-2-hydroxybutyl] dihydrogen phosphate
PubChem CID101239646
Molecular FormulaC13H23N4O11P
Molecular Weight442.32 g/mol
Exact Mass442.11
IUPAC Name[3-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]imino]-2-hydroxybutyl] dihydrogen phosphate
SMILESC/C(=N\c1c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O)C(O)COP(=O)(O)O
InChIInChI=1S/C13H23N4O11P/c1-5(8(21)4-28-29(25,26)27)15-9-11(16-13(24)17-12(9)23)14-2-6(19)10(22)7(20)3-18/h6-8,10,18-22H,2-4H2,1H3,(H2,25,26,27)(H3,14,16,17,23,24)/b15-5+/t6-,7+,8?,10-/m0/s1
InChIKeyHWIMKEZMTUMANU-IGKYDUBQSA-N
XLogP-3.89
TPSA258.02 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500442.32
LogP ≤ 5-3.89
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [3-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]imino]-2-hydroxybutyl] dihydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]imino]-2-hydroxybutyl] dihydrogen phosphate?
The IUPAC name of [3-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]imino]-2-hydroxybutyl] dihydrogen phosphate (CID 101239646) is [3-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]imino]-2-hydroxybutyl] dihydrogen phosphate.
What is the SMILES notation for [3-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]imino]-2-hydroxybutyl] dihydrogen phosphate?
The canonical SMILES for [3-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]imino]-2-hydroxybutyl] dihydrogen phosphate is C/C(=N\c1c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O)C(O)COP(=O)(O)O.
What is the InChIKey of [3-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]imino]-2-hydroxybutyl] dihydrogen phosphate?
The InChIKey is HWIMKEZMTUMANU-IGKYDUBQSA-N. The full InChI is InChI=1S/C13H23N4O11P/c1-5(8(21)4-28-29(25,26)27)15-9-11(16-13(24)17-12(9)23)14-2-6(19)10(22)7(20)3-18/h6-8,10,18-22H,2-4H2,1H3,(H2,25,26,27)(H3,14,16,17,23,24)/b15-5+/t6-,7+,8?,10-/m0/s1.
What are the key properties of [3-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]imino]-2-hydroxybutyl] dihydrogen phosphate?
[3-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]imino]-2-hydroxybutyl] dihydrogen phosphate has a molecular weight of 442.32 g/mol, XLogP of -3.89, 11 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]imino]-2-hydroxybutyl] dihydrogen phosphate is sourced from PubChem (CID 101239646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).