[[(3S)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methylpentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H19FN3O11P3S — CID 153435789

IUPAC[[(3S)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methylpentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCC(F)(Cn1ccc(N)nc1=S)[C@@H](O)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C10H19FN3O11P3S/c1-10(11,6-14-4-2-8(12)13-9(14)29)7(15)3-5-23-27(19,20)25-28(21,22)24-26(16,17)18/h2,4,7,15H,3,5-6H2,1H3,(H,19,20)(H,21,22)(H2,12,13,29)(H2,16,17,18)/t7-,10?/m0/s1
InChIKeyQRPPQIXDBZQPQZ-BYDSUWOYSA-N
MW501.26 g/mol
LogP1.02
Rot. Bonds11

About [[(3S)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methylpentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(3S)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methylpentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 153435789) has the molecular formula C10H19FN3O11P3S and a molecular weight of 501.26 g/mol. Its IUPAC name is [[(3S)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methylpentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(3S)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methylpentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID153435789
Molecular FormulaC10H19FN3O11P3S
Molecular Weight501.26 g/mol
Exact Mass500.99
IUPAC Name[[(3S)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methylpentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCC(F)(Cn1ccc(N)nc1=S)[C@@H](O)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C10H19FN3O11P3S/c1-10(11,6-14-4-2-8(12)13-9(14)29)7(15)3-5-23-27(19,20)25-28(21,22)24-26(16,17)18/h2,4,7,15H,3,5-6H2,1H3,(H,19,20)(H,21,22)(H2,12,13,29)(H2,16,17,18)/t7-,10?/m0/s1
InChIKeyQRPPQIXDBZQPQZ-BYDSUWOYSA-N
XLogP1.02
TPSA223.89 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500501.26
LogP ≤ 51.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[[(3S)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methylpentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 153435857
[(2R,3S,4R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 154111650
[[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122449838
[[(3R,4S,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174003605
[[(2S,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129149943
[(2R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-fluorooxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 153435775
[[(3S)-4-fluoro-3-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;uranium(2+)
CID 153435793
[[(2S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(3-methylbutyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 163556647
[(2S)-3-[1-(4-amino-2-oxopyrimidin-1-yl)ethoxy]-5,5-difluoro-4-hydroxypentan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 87171686
[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 71622237
[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 503022
[[3-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-5-hydroxy-6-(2-methylpropyl)-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123187633

Frequently Asked Questions

What is the IUPAC name of [[(3S)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methylpentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(3S)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methylpentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 153435789) is [[(3S)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methylpentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(3S)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methylpentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(3S)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methylpentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is CC(F)(Cn1ccc(N)nc1=S)[C@@H](O)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [[(3S)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methylpentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is QRPPQIXDBZQPQZ-BYDSUWOYSA-N. The full InChI is InChI=1S/C10H19FN3O11P3S/c1-10(11,6-14-4-2-8(12)13-9(14)29)7(15)3-5-23-27(19,20)25-28(21,22)24-26(16,17)18/h2,4,7,15H,3,5-6H2,1H3,(H,19,20)(H,21,22)(H2,12,13,29)(H2,16,17,18)/t7-,10?/m0/s1.
What are the key properties of [[(3S)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methylpentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(3S)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methylpentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 501.26 g/mol, XLogP of 1.02, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3S)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methylpentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 153435789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).