[(2R,3S,4R,5R)-5-(5-butyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

C13H21N2O9P — CID 10619741

IUPAC[(2R,3S,4R,5R)-5-(5-butyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILESCCCCc1cn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C13H21N2O9P/c1-2-3-4-7-5-15(13(19)14-11(7)18)12-9(17)10(8(6-16)23-12)24-25(20,21)22/h5,8-10,12,16-17H,2-4,6H2,1H3,(H,14,18,19)(H2,20,21,22)/t8-,9-,10-,12-/m1/s1
InChIKeyPZQIYUJVWOMECU-DNRKLUKYSA-N
MW380.29 g/mol
LogP-1.39
Rot. Bonds7

About [(2R,3S,4R,5R)-5-(5-butyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

[(2R,3S,4R,5R)-5-(5-butyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 10619741) has the molecular formula C13H21N2O9P and a molecular weight of 380.29 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(5-butyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(5-butyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
PubChem CID10619741
Molecular FormulaC13H21N2O9P
Molecular Weight380.29 g/mol
Exact Mass380.10
IUPAC Name[(2R,3S,4R,5R)-5-(5-butyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILESCCCCc1cn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C13H21N2O9P/c1-2-3-4-7-5-15(13(19)14-11(7)18)12-9(17)10(8(6-16)23-12)24-25(20,21)22/h5,8-10,12,16-17H,2-4,6H2,1H3,(H,14,18,19)(H2,20,21,22)/t8-,9-,10-,12-/m1/s1
InChIKeyPZQIYUJVWOMECU-DNRKLUKYSA-N
XLogP-1.39
TPSA171.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 5-1.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-butyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67067016
sodium [(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
CID 138455088
1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-5-propylpyrimidine-2,4-dione
CID 67460857
[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 126968626
[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 57130865
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-hydroxyethyl)pyrimidine-2,4-dione
CID 57210215
5-(decoxymethyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 56595224
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-oxobutyl)pyrimidine-2,4-dione
CID 59207871
[(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hypofluorite
CID 57032384
1-[(2R,3S,4R,5R)-4-bromo-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethylpyrimidine-2,4-dione
CID 67463464
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;diphosphono hydrogen phosphate
CID 158688600
5-ethyl-1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]pyrimidine-2,4-dione
CID 67458604

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(5-butyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-5-(5-butyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate (CID 10619741) is [(2R,3S,4R,5R)-5-(5-butyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(5-butyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(5-butyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate is CCCCc1cn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(5-butyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?
The InChIKey is PZQIYUJVWOMECU-DNRKLUKYSA-N. The full InChI is InChI=1S/C13H21N2O9P/c1-2-3-4-7-5-15(13(19)14-11(7)18)12-9(17)10(8(6-16)23-12)24-25(20,21)22/h5,8-10,12,16-17H,2-4,6H2,1H3,(H,14,18,19)(H2,20,21,22)/t8-,9-,10-,12-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(5-butyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?
[(2R,3S,4R,5R)-5-(5-butyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 380.29 g/mol, XLogP of -1.39, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(5-butyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 10619741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).