[hydroxy-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methoxy]phosphoryl] trithiophosphono hydrogen phosphate

C6H15O12P3S3 — CID 87772008

IUPAC[hydroxy-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methoxy]phosphoryl] trithiophosphono hydrogen phosphate
SMILESO=P(O)(OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)OP(=O)(O)OP(=S)(S)S
InChIInChI=1S/C6H15O12P3S3/c7-3-1-15-6(10,5(9)4(3)8)2-16-19(11,12)17-20(13,14)18-21(22,23)24/h3-5,7-10H,1-2H2,(H,11,12)(H,13,14)(H2,22,23,24)/t3-,4-,5+,6?/m1/s1
InChIKeyQSGRRIQZKMMCJC-VRPWFDPXSA-N
MW468.30 g/mol
LogP-0.88
Rot. Bonds7

About [hydroxy-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methoxy]phosphoryl] trithiophosphono hydrogen phosphate

[hydroxy-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methoxy]phosphoryl] trithiophosphono hydrogen phosphate (PubChem CID 87772008) has the molecular formula C6H15O12P3S3 and a molecular weight of 468.30 g/mol. Its IUPAC name is [hydroxy-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methoxy]phosphoryl] trithiophosphono hydrogen phosphate.

Molecular Properties

Compound Name[hydroxy-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methoxy]phosphoryl] trithiophosphono hydrogen phosphate
PubChem CID87772008
Molecular FormulaC6H15O12P3S3
Molecular Weight468.30 g/mol
Exact Mass467.89
IUPAC Name[hydroxy-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methoxy]phosphoryl] trithiophosphono hydrogen phosphate
SMILESO=P(O)(OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)OP(=O)(O)OP(=S)(S)S
InChIInChI=1S/C6H15O12P3S3/c7-3-1-15-6(10,5(9)4(3)8)2-16-19(11,12)17-20(13,14)18-21(22,23)24/h3-5,7-10H,1-2H2,(H,11,12)(H,13,14)(H2,22,23,24)/t3-,4-,5+,6?/m1/s1
InChIKeyQSGRRIQZKMMCJC-VRPWFDPXSA-N
XLogP-0.88
TPSA192.44 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500468.30
LogP ≤ 5-0.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[hydroxy(phosphonooxy)phosphoryl] [(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate
CID 87772041
[(3S,4S,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 14010979
[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy(213C)oxan-2-yl]methyl dihydrogen phosphate
CID 52916946
[(2S,3S,4R,5S)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl phosphate
CID 90657230
(2S,3R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 6971021
(4S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 71751872
(3S,4R,5S)-2-(hydroxymethyl)(513C)oxane-2,3,4,5-tetrol
CID 90472720
(4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 22814148
(3S,4R,5R)-2-[(2-deuterio-2-hydroxyethoxy)methyl]oxane-2,3,4,5-tetrol
CID 141346272
(3S,5S)-2-(aminomethyl)oxane-2,3,4,5-tetrol
CID 45357378
(2R,3R,4R,5R)-2-ethyloxane-2,3,4,5-tetrol
CID 118332812
(2S,3R,4S,5R)-2-(hexoxymethyl)oxane-2,3,4,5-tetrol
CID 57069557

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methoxy]phosphoryl] trithiophosphono hydrogen phosphate?
The IUPAC name of [hydroxy-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methoxy]phosphoryl] trithiophosphono hydrogen phosphate (CID 87772008) is [hydroxy-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methoxy]phosphoryl] trithiophosphono hydrogen phosphate.
What is the SMILES notation for [hydroxy-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methoxy]phosphoryl] trithiophosphono hydrogen phosphate?
The canonical SMILES for [hydroxy-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methoxy]phosphoryl] trithiophosphono hydrogen phosphate is O=P(O)(OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)OP(=O)(O)OP(=S)(S)S.
What is the InChIKey of [hydroxy-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methoxy]phosphoryl] trithiophosphono hydrogen phosphate?
The InChIKey is QSGRRIQZKMMCJC-VRPWFDPXSA-N. The full InChI is InChI=1S/C6H15O12P3S3/c7-3-1-15-6(10,5(9)4(3)8)2-16-19(11,12)17-20(13,14)18-21(22,23)24/h3-5,7-10H,1-2H2,(H,11,12)(H,13,14)(H2,22,23,24)/t3-,4-,5+,6?/m1/s1.
What are the key properties of [hydroxy-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methoxy]phosphoryl] trithiophosphono hydrogen phosphate?
[hydroxy-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methoxy]phosphoryl] trithiophosphono hydrogen phosphate has a molecular weight of 468.30 g/mol, XLogP of -0.88, 7 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methoxy]phosphoryl] trithiophosphono hydrogen phosphate is sourced from PubChem (CID 87772008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).