[(1S,2R,4R)-2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]oxymethyl]-4-pyrimidin-4-yloxycyclopentyl]-hydroxy-oxophosphanium

C13H18N3O6P2S+ — CID 174244025

IUPAC[(1S,2R,4R)-2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]oxymethyl]-4-pyrimidin-4-yloxycyclopentyl]-hydroxy-oxophosphanium
SMILESN#CCCOP(O)(=S)OC[C@H]1C[C@@H](Oc2ccncn2)C[C@@H]1[P+](=O)O
InChIInChI=1S/C13H17N3O6P2S/c14-3-1-5-20-24(19,25)21-8-10-6-11(7-12(10)23(17)18)22-13-2-4-15-9-16-13/h2,4,9-12H,1,5-8H2,(H-,17,18,19,25)/p+1/t10-,11-,12+,24?/m1/s1
InChIKeyOPADHVJCMNWJMU-JFYGWQJBSA-O
MW406.32 g/mol
LogP1.90
Rot. Bonds9

About [(1S,2R,4R)-2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]oxymethyl]-4-pyrimidin-4-yloxycyclopentyl]-hydroxy-oxophosphanium

[(1S,2R,4R)-2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]oxymethyl]-4-pyrimidin-4-yloxycyclopentyl]-hydroxy-oxophosphanium (PubChem CID 174244025) has the molecular formula C13H18N3O6P2S+ and a molecular weight of 406.32 g/mol. Its IUPAC name is [(1S,2R,4R)-2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]oxymethyl]-4-pyrimidin-4-yloxycyclopentyl]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(1S,2R,4R)-2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]oxymethyl]-4-pyrimidin-4-yloxycyclopentyl]-hydroxy-oxophosphanium
PubChem CID174244025
Molecular FormulaC13H18N3O6P2S+
Molecular Weight406.32 g/mol
Exact Mass406.04
IUPAC Name[(1S,2R,4R)-2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]oxymethyl]-4-pyrimidin-4-yloxycyclopentyl]-hydroxy-oxophosphanium
SMILESN#CCCOP(O)(=S)OC[C@H]1C[C@@H](Oc2ccncn2)C[C@@H]1[P+](=O)O
InChIInChI=1S/C13H17N3O6P2S/c14-3-1-5-20-24(19,25)21-8-10-6-11(7-12(10)23(17)18)22-13-2-4-15-9-16-13/h2,4,9-12H,1,5-8H2,(H-,17,18,19,25)/p+1/t10-,11-,12+,24?/m1/s1
InChIKeyOPADHVJCMNWJMU-JFYGWQJBSA-O
XLogP1.90
TPSA134.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]oxymethyl]-4-pyrimidin-4-yloxycyclopentyl]-hydroxy-oxophosphanium?
The IUPAC name of [(1S,2R,4R)-2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]oxymethyl]-4-pyrimidin-4-yloxycyclopentyl]-hydroxy-oxophosphanium (CID 174244025) is [(1S,2R,4R)-2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]oxymethyl]-4-pyrimidin-4-yloxycyclopentyl]-hydroxy-oxophosphanium.
What is the SMILES notation for [(1S,2R,4R)-2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]oxymethyl]-4-pyrimidin-4-yloxycyclopentyl]-hydroxy-oxophosphanium?
The canonical SMILES for [(1S,2R,4R)-2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]oxymethyl]-4-pyrimidin-4-yloxycyclopentyl]-hydroxy-oxophosphanium is N#CCCOP(O)(=S)OC[C@H]1C[C@@H](Oc2ccncn2)C[C@@H]1[P+](=O)O.
What is the InChIKey of [(1S,2R,4R)-2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]oxymethyl]-4-pyrimidin-4-yloxycyclopentyl]-hydroxy-oxophosphanium?
The InChIKey is OPADHVJCMNWJMU-JFYGWQJBSA-O. The full InChI is InChI=1S/C13H17N3O6P2S/c14-3-1-5-20-24(19,25)21-8-10-6-11(7-12(10)23(17)18)22-13-2-4-15-9-16-13/h2,4,9-12H,1,5-8H2,(H-,17,18,19,25)/p+1/t10-,11-,12+,24?/m1/s1.
What are the key properties of [(1S,2R,4R)-2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]oxymethyl]-4-pyrimidin-4-yloxycyclopentyl]-hydroxy-oxophosphanium?
[(1S,2R,4R)-2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]oxymethyl]-4-pyrimidin-4-yloxycyclopentyl]-hydroxy-oxophosphanium has a molecular weight of 406.32 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]oxymethyl]-4-pyrimidin-4-yloxycyclopentyl]-hydroxy-oxophosphanium is sourced from PubChem (CID 174244025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).