[4-[(1R)-2-ethylcyclopropyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate

C12H18NO5P — CID 163691742

IUPAC[4-[(1R)-2-ethylcyclopropyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
SMILESCCC1C[C@H]1c1c(COP(=O)(O)O)cnc(C)c1O
InChIInChI=1S/C12H18NO5P/c1-3-8-4-10(8)11-9(6-18-19(15,16)17)5-13-7(2)12(11)14/h5,8,10,14H,3-4,6H2,1-2H3,(H2,15,16,17)/t8?,10-/m1/s1
InChIKeyJTNRLYDZWIYJRQ-LHIURRSHSA-N
MW287.25 g/mol
LogP2.22
Rot. Bonds5

About [4-[(1R)-2-ethylcyclopropyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate

[4-[(1R)-2-ethylcyclopropyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate (PubChem CID 163691742) has the molecular formula C12H18NO5P and a molecular weight of 287.25 g/mol. Its IUPAC name is [4-[(1R)-2-ethylcyclopropyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[4-[(1R)-2-ethylcyclopropyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
PubChem CID163691742
Molecular FormulaC12H18NO5P
Molecular Weight287.25 g/mol
Exact Mass287.09
IUPAC Name[4-[(1R)-2-ethylcyclopropyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
SMILESCCC1C[C@H]1c1c(COP(=O)(O)O)cnc(C)c1O
InChIInChI=1S/C12H18NO5P/c1-3-8-4-10(8)11-9(6-18-19(15,16)17)5-13-7(2)12(11)14/h5,8,10,14H,3-4,6H2,1-2H3,(H2,15,16,17)/t8?,10-/m1/s1
InChIKeyJTNRLYDZWIYJRQ-LHIURRSHSA-N
XLogP2.22
TPSA99.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-acetyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate
CID 24977562
[4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
CID 15920035
[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneazanium
CID 135566655
CID 6330621
CID 6330621
6,7-dihydroxy-1-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 15920032
[4-[(carbamoylamino)methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
CID 15160183
1-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 15920043
(1R)-3-[[amino-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylidene]amino]-4-fluorocyclopent-3-ene-1-carboxylic acid
CID 162624738
(1R)-3-[amino(hydroxy)methyl]-4-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclopent-3-ene-1-carboxylic acid
CID 156583309
(2S,3R)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-3-methylpentanoic acid
CID 46936443
3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]propanoic acid
CID 1947
(2R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid
CID 137348001

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-2-ethylcyclopropyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?
The IUPAC name of [4-[(1R)-2-ethylcyclopropyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate (CID 163691742) is [4-[(1R)-2-ethylcyclopropyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate.
What is the SMILES notation for [4-[(1R)-2-ethylcyclopropyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?
The canonical SMILES for [4-[(1R)-2-ethylcyclopropyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate is CCC1C[C@H]1c1c(COP(=O)(O)O)cnc(C)c1O.
What is the InChIKey of [4-[(1R)-2-ethylcyclopropyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?
The InChIKey is JTNRLYDZWIYJRQ-LHIURRSHSA-N. The full InChI is InChI=1S/C12H18NO5P/c1-3-8-4-10(8)11-9(6-18-19(15,16)17)5-13-7(2)12(11)14/h5,8,10,14H,3-4,6H2,1-2H3,(H2,15,16,17)/t8?,10-/m1/s1.
What are the key properties of [4-[(1R)-2-ethylcyclopropyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?
[4-[(1R)-2-ethylcyclopropyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate has a molecular weight of 287.25 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-2-ethylcyclopropyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate is sourced from PubChem (CID 163691742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).