(1R)-3-[[amino-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylidene]amino]-4-fluorocyclopent-3-ene-1-carboxylic acid

C14H17FN3O7P — CID 162624738

IUPAC(1R)-3-[[amino-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylidene]amino]-4-fluorocyclopent-3-ene-1-carboxylic acid
SMILESCc1ncc(COP(=O)(O)O)c(/C(N)=N/C2=C(F)C[C@H](C(=O)O)C2)c1O
InChIInChI=1S/C14H17FN3O7P/c1-6-12(19)11(8(4-17-6)5-25-26(22,23)24)13(16)18-10-3-7(14(20)21)2-9(10)15/h4,7,19H,2-3,5H2,1H3,(H2,16,18)(H,20,21)(H2,22,23,24)/t7-/m0/s1
InChIKeyCRYMRBUUWUJRJH-ZETCQYMHSA-N
MW389.28 g/mol
LogP1.09
Rot. Bonds6

About (1R)-3-[[amino-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylidene]amino]-4-fluorocyclopent-3-ene-1-carboxylic acid

(1R)-3-[[amino-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylidene]amino]-4-fluorocyclopent-3-ene-1-carboxylic acid (PubChem CID 162624738) has the molecular formula C14H17FN3O7P and a molecular weight of 389.28 g/mol. Its IUPAC name is (1R)-3-[[amino-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylidene]amino]-4-fluorocyclopent-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-3-[[amino-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylidene]amino]-4-fluorocyclopent-3-ene-1-carboxylic acid
PubChem CID162624738
Molecular FormulaC14H17FN3O7P
Molecular Weight389.28 g/mol
Exact Mass389.08
IUPAC Name(1R)-3-[[amino-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylidene]amino]-4-fluorocyclopent-3-ene-1-carboxylic acid
SMILESCc1ncc(COP(=O)(O)O)c(/C(N)=N/C2=C(F)C[C@H](C(=O)O)C2)c1O
InChIInChI=1S/C14H17FN3O7P/c1-6-12(19)11(8(4-17-6)5-25-26(22,23)24)13(16)18-10-3-7(14(20)21)2-9(10)15/h4,7,19H,2-3,5H2,1H3,(H2,16,18)(H,20,21)(H2,22,23,24)/t7-/m0/s1
InChIKeyCRYMRBUUWUJRJH-ZETCQYMHSA-N
XLogP1.09
TPSA175.56 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 51.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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
(1R)-3-[amino(hydroxy)methyl]-4-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclopent-3-ene-1-carboxylic acid
CID 156583309
[5-hydroxy-6-methyl-4-[N'-(3-methylsulfanylpropyl)carbamimidoyl]-3-pyridinyl]methyl dihydrogen phosphate
CID 155387736
[4-[(carbamoylamino)methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
CID 15160183
6,7-dihydroxy-1-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 15920032
[4-[(1R)-2-ethylcyclopropyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
CID 163691742
(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-3-methylbutanoic acid
CID 135565315
[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneazanium
CID 135566655
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
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
(2S,3R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]butanoic acid
CID 71768361

Frequently Asked Questions

What is the IUPAC name of (1R)-3-[[amino-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylidene]amino]-4-fluorocyclopent-3-ene-1-carboxylic acid?
The IUPAC name of (1R)-3-[[amino-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylidene]amino]-4-fluorocyclopent-3-ene-1-carboxylic acid (CID 162624738) is (1R)-3-[[amino-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylidene]amino]-4-fluorocyclopent-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R)-3-[[amino-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylidene]amino]-4-fluorocyclopent-3-ene-1-carboxylic acid?
The canonical SMILES for (1R)-3-[[amino-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylidene]amino]-4-fluorocyclopent-3-ene-1-carboxylic acid is Cc1ncc(COP(=O)(O)O)c(/C(N)=N/C2=C(F)C[C@H](C(=O)O)C2)c1O.
What is the InChIKey of (1R)-3-[[amino-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylidene]amino]-4-fluorocyclopent-3-ene-1-carboxylic acid?
The InChIKey is CRYMRBUUWUJRJH-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H17FN3O7P/c1-6-12(19)11(8(4-17-6)5-25-26(22,23)24)13(16)18-10-3-7(14(20)21)2-9(10)15/h4,7,19H,2-3,5H2,1H3,(H2,16,18)(H,20,21)(H2,22,23,24)/t7-/m0/s1.
What are the key properties of (1R)-3-[[amino-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylidene]amino]-4-fluorocyclopent-3-ene-1-carboxylic acid?
(1R)-3-[[amino-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylidene]amino]-4-fluorocyclopent-3-ene-1-carboxylic acid has a molecular weight of 389.28 g/mol, XLogP of 1.09, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-[[amino-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylidene]amino]-4-fluorocyclopent-3-ene-1-carboxylic acid is sourced from PubChem (CID 162624738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).