2-nitrosobutyl (2,3,4,5-tetrahydroxycyclohexyl) hydrogen phosphate

C10H20NO9P — CID 91159955

IUPAC2-nitrosobutyl (2,3,4,5-tetrahydroxycyclohexyl) hydrogen phosphate
SMILESCCC(COP(=O)(O)OC1CC(O)C(O)C(O)C1O)N=O
InChIInChI=1S/C10H20NO9P/c1-2-5(11-16)4-19-21(17,18)20-7-3-6(12)8(13)10(15)9(7)14/h5-10,12-15H,2-4H2,1H3,(H,17,18)
InChIKeyDELQCPKLIJEQPH-UHFFFAOYSA-N
MW329.24 g/mol
LogP-1.12
Rot. Bonds7

About 2-nitrosobutyl (2,3,4,5-tetrahydroxycyclohexyl) hydrogen phosphate

2-nitrosobutyl (2,3,4,5-tetrahydroxycyclohexyl) hydrogen phosphate (PubChem CID 91159955) has the molecular formula C10H20NO9P and a molecular weight of 329.24 g/mol. Its IUPAC name is 2-nitrosobutyl (2,3,4,5-tetrahydroxycyclohexyl) hydrogen phosphate.

Molecular Properties

Compound Name2-nitrosobutyl (2,3,4,5-tetrahydroxycyclohexyl) hydrogen phosphate
PubChem CID91159955
Molecular FormulaC10H20NO9P
Molecular Weight329.24 g/mol
Exact Mass329.09
IUPAC Name2-nitrosobutyl (2,3,4,5-tetrahydroxycyclohexyl) hydrogen phosphate
SMILESCCC(COP(=O)(O)OC1CC(O)C(O)C(O)C1O)N=O
InChIInChI=1S/C10H20NO9P/c1-2-5(11-16)4-19-21(17,18)20-7-3-6(12)8(13)10(15)9(7)14/h5-10,12-15H,2-4H2,1H3,(H,17,18)
InChIKeyDELQCPKLIJEQPH-UHFFFAOYSA-N
XLogP-1.12
TPSA166.11 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 5-1.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-methoxy-3-octadecoxypropyl] [(1R,2R,3R,4S,6S)-2,3,4-trihydroxy-6-(2-methylpropoxy)cyclohexyl] hydrogen phosphate
CID 137347876
[(2S)-2-hydroxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 102506295
[(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl] [(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] hydrogen phosphate
CID 162680185
[(2R)-3-[hydroxy-[(1S,2S,3R,4S,6S)-2,3,4,6-tetrahydroxycyclohexyl]oxyphosphoryl]oxy-2-methoxypropyl] nonadecanoate
CID 162481041
[(2R)-3-hexadecoxy-2-hydroxypropyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 52928630
[(2R)-3-hexadecoxy-2-hydroxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 11398846
(4,4-dimethylcyclohexyl) 2-methylbutyl hydrogen phosphate
CID 20603386
(2S)-2-amino-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropanoic acid
CID 102506300
[(2R,4R,5R)-2,3,4,5-tetrahydroxycyclohexyl]methyl dihydrogen phosphate
CID 130291243
[2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] tetracosanoate
CID 138275408
[2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] octanoate
CID 138280883
[2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] pentadecanoate
CID 75961491

Frequently Asked Questions

What is the IUPAC name of 2-nitrosobutyl (2,3,4,5-tetrahydroxycyclohexyl) hydrogen phosphate?
The IUPAC name of 2-nitrosobutyl (2,3,4,5-tetrahydroxycyclohexyl) hydrogen phosphate (CID 91159955) is 2-nitrosobutyl (2,3,4,5-tetrahydroxycyclohexyl) hydrogen phosphate.
What is the SMILES notation for 2-nitrosobutyl (2,3,4,5-tetrahydroxycyclohexyl) hydrogen phosphate?
The canonical SMILES for 2-nitrosobutyl (2,3,4,5-tetrahydroxycyclohexyl) hydrogen phosphate is CCC(COP(=O)(O)OC1CC(O)C(O)C(O)C1O)N=O.
What is the InChIKey of 2-nitrosobutyl (2,3,4,5-tetrahydroxycyclohexyl) hydrogen phosphate?
The InChIKey is DELQCPKLIJEQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20NO9P/c1-2-5(11-16)4-19-21(17,18)20-7-3-6(12)8(13)10(15)9(7)14/h5-10,12-15H,2-4H2,1H3,(H,17,18).
What are the key properties of 2-nitrosobutyl (2,3,4,5-tetrahydroxycyclohexyl) hydrogen phosphate?
2-nitrosobutyl (2,3,4,5-tetrahydroxycyclohexyl) hydrogen phosphate has a molecular weight of 329.24 g/mol, XLogP of -1.12, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrosobutyl (2,3,4,5-tetrahydroxycyclohexyl) hydrogen phosphate is sourced from PubChem (CID 91159955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).