[5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl] dihydrogen phosphate

C11H14N3O8P — CID 68503087

IUPAC[5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl] dihydrogen phosphate
SMILESNCC#Cc1cn(C2CC(O)C(OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H14N3O8P/c12-3-1-2-6-5-14(11(17)13-9(6)16)8-4-7(15)10(21-8)22-23(18,19)20/h5,7-8,10,15H,3-4,12H2,(H,13,16,17)(H2,18,19,20)
InChIKeyDSCHXJCRHAMCPL-UHFFFAOYSA-N
MW347.22 g/mol
LogP-2.44
Rot. Bonds3

About [5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl] dihydrogen phosphate

[5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl] dihydrogen phosphate (PubChem CID 68503087) has the molecular formula C11H14N3O8P and a molecular weight of 347.22 g/mol. Its IUPAC name is [5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl] dihydrogen phosphate
PubChem CID68503087
Molecular FormulaC11H14N3O8P
Molecular Weight347.22 g/mol
Exact Mass347.05
IUPAC Name[5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl] dihydrogen phosphate
SMILESNCC#Cc1cn(C2CC(O)C(OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H14N3O8P/c12-3-1-2-6-5-14(11(17)13-9(6)16)8-4-7(15)10(21-8)22-23(18,19)20/h5,7-8,10,15H,3-4,12H2,(H,13,16,17)(H2,18,19,20)
InChIKeyDSCHXJCRHAMCPL-UHFFFAOYSA-N
XLogP-2.44
TPSA177.10 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 5-2.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 173248118
tetralithium;[[[5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171323213
[(2S,3S,5S)-5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 176808443
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione;phosphoric acid
CID 173312179
[(2R,3S,5R)-5-[5-(8-aminooct-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 10578106
[[(3R,5R)-5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129121118
1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-sulfanylprop-1-ynyl)pyrimidine-2,4-dione
CID 57258638
[[(2R,5R)-5-(5-hexa-1,5-diynyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 88556995
5-(6-hydroxyhex-1-ynyl)-1-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70953350
5-[3-(dimethylamino)prop-1-ynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 102123073
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethynyl)pyrimidine-2,4-dione
CID 11588933
dimethoxyphosphoryl [[(2R,5R)-3-hydroxy-5-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate
CID 59414838

Frequently Asked Questions

What is the IUPAC name of [5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl] dihydrogen phosphate?
The IUPAC name of [5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl] dihydrogen phosphate (CID 68503087) is [5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl] dihydrogen phosphate?
The canonical SMILES for [5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl] dihydrogen phosphate is NCC#Cc1cn(C2CC(O)C(OP(=O)(O)O)O2)c(=O)[nH]c1=O.
What is the InChIKey of [5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl] dihydrogen phosphate?
The InChIKey is DSCHXJCRHAMCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N3O8P/c12-3-1-2-6-5-14(11(17)13-9(6)16)8-4-7(15)10(21-8)22-23(18,19)20/h5,7-8,10,15H,3-4,12H2,(H,13,16,17)(H2,18,19,20).
What are the key properties of [5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl] dihydrogen phosphate?
[5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl] dihydrogen phosphate has a molecular weight of 347.22 g/mol, XLogP of -2.44, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 68503087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).