2-(2-hydroxyethyldisulfanyl)ethyl [(2S,5R)-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate

C14H23N2O7PS2 — CID 163553310

IUPAC2-(2-hydroxyethyldisulfanyl)ethyl [(2S,5R)-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
SMILESC=C1C=CN([C@H]2CC[C@@H](COP(=O)(O)OCCSSCCO)O2)C(=O)N1
InChIInChI=1S/C14H23N2O7PS2/c1-11-4-5-16(14(18)15-11)13-3-2-12(23-13)10-22-24(19,20)21-7-9-26-25-8-6-17/h4-5,12-13,17H,1-3,6-10H2,(H,15,18)(H,19,20)/t12-,13+/m0/s1
InChIKeyFKXNVXFEXWXDPQ-QWHCGFSZSA-N
MW426.45 g/mol
LogP2.05
Rot. Bonds11

About 2-(2-hydroxyethyldisulfanyl)ethyl [(2S,5R)-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate

2-(2-hydroxyethyldisulfanyl)ethyl [(2S,5R)-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 163553310) has the molecular formula C14H23N2O7PS2 and a molecular weight of 426.45 g/mol. Its IUPAC name is 2-(2-hydroxyethyldisulfanyl)ethyl [(2S,5R)-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name2-(2-hydroxyethyldisulfanyl)ethyl [(2S,5R)-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
PubChem CID163553310
Molecular FormulaC14H23N2O7PS2
Molecular Weight426.45 g/mol
Exact Mass426.07
IUPAC Name2-(2-hydroxyethyldisulfanyl)ethyl [(2S,5R)-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
SMILESC=C1C=CN([C@H]2CC[C@@H](COP(=O)(O)OCCSSCCO)O2)C(=O)N1
InChIInChI=1S/C14H23N2O7PS2/c1-11-4-5-16(14(18)15-11)13-3-2-12(23-13)10-22-24(19,20)21-7-9-26-25-8-6-17/h4-5,12-13,17H,1-3,6-10H2,(H,15,18)(H,19,20)/t12-,13+/m0/s1
InChIKeyFKXNVXFEXWXDPQ-QWHCGFSZSA-N
XLogP2.05
TPSA117.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[[(2S,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129152323
butyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 172568202
[[(2S,3S,5R)-4-ethynyl-4-hydroxy-3-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 165157383
[[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 130458206
methyl-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid
CID 53436996
[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 6993211
[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2,4,5-trifluorophenyl)methyl hydrogen phosphate
CID 142624414
[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-fluorophenyl)methyl hydrogen phosphate;molecular hydrogen
CID 142624427
methanol;[5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [(3Z)-penta-1,3-dien-2-yl] hydrogen phosphate
CID 153342483
[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-(prop-2-enoylamino)ethyl hydrogen phosphate
CID 136994240
azanium [[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 75409925
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl methyl hydrogen phosphate
CID 130458181

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyldisulfanyl)ethyl [(2S,5R)-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of 2-(2-hydroxyethyldisulfanyl)ethyl [(2S,5R)-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate (CID 163553310) is 2-(2-hydroxyethyldisulfanyl)ethyl [(2S,5R)-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for 2-(2-hydroxyethyldisulfanyl)ethyl [(2S,5R)-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for 2-(2-hydroxyethyldisulfanyl)ethyl [(2S,5R)-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate is C=C1C=CN([C@H]2CC[C@@H](COP(=O)(O)OCCSSCCO)O2)C(=O)N1.
What is the InChIKey of 2-(2-hydroxyethyldisulfanyl)ethyl [(2S,5R)-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is FKXNVXFEXWXDPQ-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H23N2O7PS2/c1-11-4-5-16(14(18)15-11)13-3-2-12(23-13)10-22-24(19,20)21-7-9-26-25-8-6-17/h4-5,12-13,17H,1-3,6-10H2,(H,15,18)(H,19,20)/t12-,13+/m0/s1.
What are the key properties of 2-(2-hydroxyethyldisulfanyl)ethyl [(2S,5R)-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?
2-(2-hydroxyethyldisulfanyl)ethyl [(2S,5R)-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 426.45 g/mol, XLogP of 2.05, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyldisulfanyl)ethyl [(2S,5R)-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 163553310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).