bis(cyclohexanamine);[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate

C17H37N2O7P — CID 122129567

IUPACbis(cyclohexanamine);[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate
SMILESNC1CCCCC1.NC1CCCCC1.O=P(O)(O)O[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/2C6H13N.C5H11O7P/c2*7-6-4-2-1-3-5-6;6-2-4-3(7)1-5(11-4)12-13(8,9)10/h2*6H,1-5,7H2;3-7H,1-2H2,(H2,8,9,10)/t;;3-,4+,5-/m..0/s1
InChIKeyGVYUZZDUVZHJAM-GBLUYGQPSA-N
MW412.46 g/mol
LogP1.12
Rot. Bonds3

About bis(cyclohexanamine);[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate

bis(cyclohexanamine);[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate (PubChem CID 122129567) has the molecular formula C17H37N2O7P and a molecular weight of 412.46 g/mol. Its IUPAC name is bis(cyclohexanamine);[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Namebis(cyclohexanamine);[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate
PubChem CID122129567
Molecular FormulaC17H37N2O7P
Molecular Weight412.46 g/mol
Exact Mass412.23
IUPAC Namebis(cyclohexanamine);[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate
SMILESNC1CCCCC1.NC1CCCCC1.O=P(O)(O)O[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/2C6H13N.C5H11O7P/c2*7-6-4-2-1-3-5-6;6-2-4-3(7)1-5(11-4)12-13(8,9)10/h2*6H,1-5,7H2;3-7H,1-2H2,(H2,8,9,10)/t;;3-,4+,5-/m..0/s1
InChIKeyGVYUZZDUVZHJAM-GBLUYGQPSA-N
XLogP1.12
TPSA168.49 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.46
LogP ≤ 51.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis(cyclohexanamine);[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate
CID 137320820
bis(cyclohexanamine);[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate
CID 71308661
[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphate
CID 135041657
diazanium;[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphate
CID 11543311
(2,3-dihydroxy-5-oxopentyl) dihydrogen phosphate;[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate
CID 155089649
bis(cyclohexanamine);ethane;(2,3,4,5,6-pentahydroxycyclohexyl) dihydrogen phosphate
CID 78069846
[hydroxy-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate;pyrimidine
CID 88642547
(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate
CID 11308901
[(2R,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 93126123
[(2S,3R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 58860456
[(4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] hypochlorite
CID 69004119
[(2R,3S,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 22884854

Frequently Asked Questions

What is the IUPAC name of bis(cyclohexanamine);[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate?
The IUPAC name of bis(cyclohexanamine);[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate (CID 122129567) is bis(cyclohexanamine);[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate.
What is the SMILES notation for bis(cyclohexanamine);[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate?
The canonical SMILES for bis(cyclohexanamine);[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate is NC1CCCCC1.NC1CCCCC1.O=P(O)(O)O[C@H]1C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of bis(cyclohexanamine);[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate?
The InChIKey is GVYUZZDUVZHJAM-GBLUYGQPSA-N. The full InChI is InChI=1S/2C6H13N.C5H11O7P/c2*7-6-4-2-1-3-5-6;6-2-4-3(7)1-5(11-4)12-13(8,9)10/h2*6H,1-5,7H2;3-7H,1-2H2,(H2,8,9,10)/t;;3-,4+,5-/m..0/s1.
What are the key properties of bis(cyclohexanamine);[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate?
bis(cyclohexanamine);[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate has a molecular weight of 412.46 g/mol, XLogP of 1.12, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclohexanamine);[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 122129567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).