2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[4-(ethoxycarbonylamino)phenyl]methyl]propanedioic acid;methane

C24H28ClFN6O9 — CID 157391308

IUPAC2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[4-(ethoxycarbonylamino)phenyl]methyl]propanedioic acid;methane
SMILESC.CCOC(=O)Nc1ccc(CC(OC[C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@@H](F)[C@@H]2O)(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C23H24ClFN6O9.CH4/c1-2-38-22(37)28-11-5-3-10(4-6-11)7-23(19(33)34,20(35)36)39-8-12-15(32)13(25)18(40-12)31-9-27-14-16(26)29-21(24)30-17(14)31;/h3-6,9,12-13,15,18,32H,2,7-8H2,1H3,(H,28,37)(H,33,34)(H,35,36)(H2,26,29,30);1H4/t12-,13+,15-,18-;/m1./s1
InChIKeyBMAPCQDSOVLSCW-WMYOSLOWSA-N
MW598.97 g/mol
LogP2.03
Rot. Bonds10

About 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[4-(ethoxycarbonylamino)phenyl]methyl]propanedioic acid;methane

2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[4-(ethoxycarbonylamino)phenyl]methyl]propanedioic acid;methane (PubChem CID 157391308) has the molecular formula C24H28ClFN6O9 and a molecular weight of 598.97 g/mol. Its IUPAC name is 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[4-(ethoxycarbonylamino)phenyl]methyl]propanedioic acid;methane.

Molecular Properties

Compound Name2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[4-(ethoxycarbonylamino)phenyl]methyl]propanedioic acid;methane
PubChem CID157391308
Molecular FormulaC24H28ClFN6O9
Molecular Weight598.97 g/mol
Exact Mass598.16
IUPAC Name2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[4-(ethoxycarbonylamino)phenyl]methyl]propanedioic acid;methane
SMILESC.CCOC(=O)Nc1ccc(CC(OC[C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@@H](F)[C@@H]2O)(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C23H24ClFN6O9.CH4/c1-2-38-22(37)28-11-5-3-10(4-6-11)7-23(19(33)34,20(35)36)39-8-12-15(32)13(25)18(40-12)31-9-27-14-16(26)29-21(24)30-17(14)31;/h3-6,9,12-13,15,18,32H,2,7-8H2,1H3,(H,28,37)(H,33,34)(H,35,36)(H2,26,29,30);1H4/t12-,13+,15-,18-;/m1./s1
InChIKeyBMAPCQDSOVLSCW-WMYOSLOWSA-N
XLogP2.03
TPSA221.24 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.97
LogP ≤ 52.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[4-(ethoxycarbonylamino)phenyl]methyl]propanedioic acid;methane with MolForge

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Related Compounds

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,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-methylphenyl)methyl]propanedioic acid
CID 134338140
2-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)propanedioic acid
CID 142302785
2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(1,3-benzothiazol-2-ylmethyl)propanedioic acid
CID 134326387
2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-carboxy-2-methyl-1H-pyrazol-2-ium-5-yl)methyl]propanedioic acid
CID 166562496
2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[4-(hydroxymethyl)phenyl]methyl]propanedioic acid;ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-[(4-methoxyphenyl)methyl]-3-oxobutanoate
CID 157192262
(2S)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-[(4-phenylphenyl)methyl]propanoic acid;(2R)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-[(4-phenylphenyl)methyl]propanoic acid;2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-phenylphenyl)methyl]propanedioic acid;ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxo-2-[(4-phenylphenyl)methyl]butanoate;ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[(4-phenylphenyl)methyl]butanoate
CID 159011783
diethyl 2-[[(2S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate
CID 135182333
diethyl 2-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate
CID 135156721
2-[[(1S,3R,4R,5S)-6-(6-amino-2-chloropurin-9-yl)-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy]-2-[[4-(methanesulfonamido)phenyl]methyl]propanedioic acid
CID 135182732
ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxobutanoate
CID 134338175
2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(1,3-thiazol-4-yl)propanoic acid
CID 167197739

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[4-(ethoxycarbonylamino)phenyl]methyl]propanedioic acid;methane?
The IUPAC name of 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[4-(ethoxycarbonylamino)phenyl]methyl]propanedioic acid;methane (CID 157391308) is 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[4-(ethoxycarbonylamino)phenyl]methyl]propanedioic acid;methane.
What is the SMILES notation for 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[4-(ethoxycarbonylamino)phenyl]methyl]propanedioic acid;methane?
The canonical SMILES for 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[4-(ethoxycarbonylamino)phenyl]methyl]propanedioic acid;methane is C.CCOC(=O)Nc1ccc(CC(OC[C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@@H](F)[C@@H]2O)(C(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[4-(ethoxycarbonylamino)phenyl]methyl]propanedioic acid;methane?
The InChIKey is BMAPCQDSOVLSCW-WMYOSLOWSA-N. The full InChI is InChI=1S/C23H24ClFN6O9.CH4/c1-2-38-22(37)28-11-5-3-10(4-6-11)7-23(19(33)34,20(35)36)39-8-12-15(32)13(25)18(40-12)31-9-27-14-16(26)29-21(24)30-17(14)31;/h3-6,9,12-13,15,18,32H,2,7-8H2,1H3,(H,28,37)(H,33,34)(H,35,36)(H2,26,29,30);1H4/t12-,13+,15-,18-;/m1./s1.
What are the key properties of 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[4-(ethoxycarbonylamino)phenyl]methyl]propanedioic acid;methane?
2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[4-(ethoxycarbonylamino)phenyl]methyl]propanedioic acid;methane has a molecular weight of 598.97 g/mol, XLogP of 2.03, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[4-(ethoxycarbonylamino)phenyl]methyl]propanedioic acid;methane is sourced from PubChem (CID 157391308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).