2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(4-hydroxybutyl)propanedioic acid

C17H21ClFN5O7 — CID 134336051

IUPAC2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(4-hydroxybutyl)propanedioic acid
SMILESNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(CCCCO)(C(=O)O)C(=O)O)C[C@@H]1F
InChIInChI=1S/C17H21ClFN5O7/c18-16-22-11(20)10-12(23-16)24(7-21-10)13-9(19)5-8(31-13)6-30-17(14(26)27,15(28)29)3-1-2-4-25/h7-9,13,25H,1-6H2,(H,26,27)(H,28,29)(H2,20,22,23)/t8-,9-,13+/m0/s1
InChIKeyHZIOCXOZJDDBHF-MWODSPESSA-N
MW461.83 g/mol
LogP0.77
Rot. Bonds10

About 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(4-hydroxybutyl)propanedioic acid

2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(4-hydroxybutyl)propanedioic acid (PubChem CID 134336051) has the molecular formula C17H21ClFN5O7 and a molecular weight of 461.83 g/mol. Its IUPAC name is 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(4-hydroxybutyl)propanedioic acid.

Molecular Properties

Compound Name2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(4-hydroxybutyl)propanedioic acid
PubChem CID134336051
Molecular FormulaC17H21ClFN5O7
Molecular Weight461.83 g/mol
Exact Mass461.11
IUPAC Name2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(4-hydroxybutyl)propanedioic acid
SMILESNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(CCCCO)(C(=O)O)C(=O)O)C[C@@H]1F
InChIInChI=1S/C17H21ClFN5O7/c18-16-22-11(20)10-12(23-16)24(7-21-10)13-9(19)5-8(31-13)6-30-17(14(26)27,15(28)29)3-1-2-4-25/h7-9,13,25H,1-6H2,(H,26,27)(H,28,29)(H2,20,22,23)/t8-,9-,13+/m0/s1
InChIKeyHZIOCXOZJDDBHF-MWODSPESSA-N
XLogP0.77
TPSA182.91 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.83
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(4-chloro-2,6-difluorophenyl)methyl]propanedioic acid
CID 135183037
2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(3-fluorophenyl)methyl]propanedioic acid
CID 134336159
2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]propanedioic acid
CID 142302885
2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(1-benzylpyrazol-4-yl)methyl]propanedioic acid
CID 142302900
2-chloro-9-[(3S,5S)-3-fluoro-5-(methoxymethyl)oxolan-2-yl]purin-6-amine
CID 144762805
dimethyl 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]butanedioate
CID 134336141
diethyl 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[[4-(cyanomethoxy)phenyl]methyl]propanedioate
CID 134344715
[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidic acid
CID 123978102
S-[2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-methoxyphosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 118550456
[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluorooxolan-2-yl]methanol
CID 57008167
2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-hydroxyphenyl)methyl]propanedioic acid
CID 134327019
2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-(4-hydroxybutyl)propanedioic acid
CID 149002230

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(4-hydroxybutyl)propanedioic acid?
The IUPAC name of 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(4-hydroxybutyl)propanedioic acid (CID 134336051) is 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(4-hydroxybutyl)propanedioic acid.
What is the SMILES notation for 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(4-hydroxybutyl)propanedioic acid?
The canonical SMILES for 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(4-hydroxybutyl)propanedioic acid is Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(CCCCO)(C(=O)O)C(=O)O)C[C@@H]1F.
What is the InChIKey of 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(4-hydroxybutyl)propanedioic acid?
The InChIKey is HZIOCXOZJDDBHF-MWODSPESSA-N. The full InChI is InChI=1S/C17H21ClFN5O7/c18-16-22-11(20)10-12(23-16)24(7-21-10)13-9(19)5-8(31-13)6-30-17(14(26)27,15(28)29)3-1-2-4-25/h7-9,13,25H,1-6H2,(H,26,27)(H,28,29)(H2,20,22,23)/t8-,9-,13+/m0/s1.
What are the key properties of 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(4-hydroxybutyl)propanedioic acid?
2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(4-hydroxybutyl)propanedioic acid has a molecular weight of 461.83 g/mol, XLogP of 0.77, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(4-hydroxybutyl)propanedioic acid is sourced from PubChem (CID 134336051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).