(1S,2S,4R,5S)-6-dihydroxyphosphinothioyloxycyclohexane-1,2,3,4,5-pentol

C6H13O8PS — CID 14860413

IUPAC(1S,2S,4R,5S)-6-dihydroxyphosphinothioyloxycyclohexane-1,2,3,4,5-pentol
SMILESOC1[C@@H](O)[C@H](O)C(OP(O)(O)=S)[C@@H](O)[C@H]1O
InChIInChI=1S/C6H13O8PS/c7-1-2(8)4(10)6(5(11)3(1)9)14-15(12,13)16/h1-11H,(H2,12,13,16)/t1?,2-,3+,4-,5-,6?/m0/s1
InChIKeyNMRTXVUJNGNXSX-LXOASSSBSA-N
MW276.20 g/mol
LogP-3.60
Rot. Bonds2

About (1S,2S,4R,5S)-6-dihydroxyphosphinothioyloxycyclohexane-1,2,3,4,5-pentol

(1S,2S,4R,5S)-6-dihydroxyphosphinothioyloxycyclohexane-1,2,3,4,5-pentol (PubChem CID 14860413) has the molecular formula C6H13O8PS and a molecular weight of 276.20 g/mol. Its IUPAC name is (1S,2S,4R,5S)-6-dihydroxyphosphinothioyloxycyclohexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(1S,2S,4R,5S)-6-dihydroxyphosphinothioyloxycyclohexane-1,2,3,4,5-pentol
PubChem CID14860413
Molecular FormulaC6H13O8PS
Molecular Weight276.20 g/mol
Exact Mass276.01
IUPAC Name(1S,2S,4R,5S)-6-dihydroxyphosphinothioyloxycyclohexane-1,2,3,4,5-pentol
SMILESOC1[C@@H](O)[C@H](O)C(OP(O)(O)=S)[C@@H](O)[C@H]1O
InChIInChI=1S/C6H13O8PS/c7-1-2(8)4(10)6(5(11)3(1)9)14-15(12,13)16/h1-11H,(H2,12,13,16)/t1?,2-,3+,4-,5-,6?/m0/s1
InChIKeyNMRTXVUJNGNXSX-LXOASSSBSA-N
XLogP-3.60
TPSA150.84 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.20
LogP ≤ 5-3.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,5,6-pentakis(dihydroxyphosphinothioyloxy)cyclohexan-1-ol
CID 71465201
[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 101490616
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 25203839
[(3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
CID 59824613
cis-(1S,4R)-6-dimethylphosphoryloxycyclohexane-1,2,3,4,5-pentol
CID 121400591
[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl] phosphono hydrogen phosphate
CID 14389199
[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonatooxycyclohexyl] phosphate
CID 25203530
[(1R,2R,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
CID 11762822
(2S,3R,5R)-4-dihydroxyphosphinothioyloxy-2-methyl-5-(propan-2-yloxymethyl)oxolan-3-ol
CID 58584292
phosphono [(1R,2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxycyclohexyl] hydrogen phosphate
CID 87791385
[(1R,2S,3S,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-[oxido-[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxycyclohexyl] phosphate
CID 53262351
dibenzyl [(1S,2R,3S,4S,5S,6S)-4-bis(phenylmethoxy)phosphoryloxy-2-dihydroxyphosphinothioyloxy-6-fluoro-3,5-dihydroxycyclohexyl] phosphate
CID 10700517

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5S)-6-dihydroxyphosphinothioyloxycyclohexane-1,2,3,4,5-pentol?
The IUPAC name of (1S,2S,4R,5S)-6-dihydroxyphosphinothioyloxycyclohexane-1,2,3,4,5-pentol (CID 14860413) is (1S,2S,4R,5S)-6-dihydroxyphosphinothioyloxycyclohexane-1,2,3,4,5-pentol.
What is the SMILES notation for (1S,2S,4R,5S)-6-dihydroxyphosphinothioyloxycyclohexane-1,2,3,4,5-pentol?
The canonical SMILES for (1S,2S,4R,5S)-6-dihydroxyphosphinothioyloxycyclohexane-1,2,3,4,5-pentol is OC1[C@@H](O)[C@H](O)C(OP(O)(O)=S)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2S,4R,5S)-6-dihydroxyphosphinothioyloxycyclohexane-1,2,3,4,5-pentol?
The InChIKey is NMRTXVUJNGNXSX-LXOASSSBSA-N. The full InChI is InChI=1S/C6H13O8PS/c7-1-2(8)4(10)6(5(11)3(1)9)14-15(12,13)16/h1-11H,(H2,12,13,16)/t1?,2-,3+,4-,5-,6?/m0/s1.
What are the key properties of (1S,2S,4R,5S)-6-dihydroxyphosphinothioyloxycyclohexane-1,2,3,4,5-pentol?
(1S,2S,4R,5S)-6-dihydroxyphosphinothioyloxycyclohexane-1,2,3,4,5-pentol has a molecular weight of 276.20 g/mol, XLogP of -3.60, 2 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5S)-6-dihydroxyphosphinothioyloxycyclohexane-1,2,3,4,5-pentol is sourced from PubChem (CID 14860413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).