2-[[(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]methyl]propanedioic acid

C27H28ClN7O7 — CID 146282733

IUPAC2-[[(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]methyl]propanedioic acid
SMILESC#C[C@@H]1C[C@H](n2cnc3c(N)nc(Cl)nc32)O[C@@H]1COC(Cc1ccc(N2CCN(C)CC2=O)cc1)(C(=O)O)C(=O)O
InChIInChI=1S/C27H28ClN7O7/c1-3-16-10-20(35-14-30-21-22(29)31-26(28)32-23(21)35)42-18(16)13-41-27(24(37)38,25(39)40)11-15-4-6-17(7-5-15)34-9-8-33(2)12-19(34)36/h1,4-7,14,16,18,20H,8-13H2,2H3,(H,37,38)(H,39,40)(H2,29,31,32)/t16-,18-,20-/m1/s1
InChIKeyALWQLFZMTRDLDJ-YVWKXTFCSA-N
MW598.02 g/mol
LogP1.04
Rot. Bonds9

About 2-[[(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]methyl]propanedioic acid

2-[[(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]methyl]propanedioic acid (PubChem CID 146282733) has the molecular formula C27H28ClN7O7 and a molecular weight of 598.02 g/mol. Its IUPAC name is 2-[[(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]methyl]propanedioic acid.

Molecular Properties

Compound Name2-[[(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]methyl]propanedioic acid
PubChem CID146282733
Molecular FormulaC27H28ClN7O7
Molecular Weight598.02 g/mol
Exact Mass597.17
IUPAC Name2-[[(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]methyl]propanedioic acid
SMILESC#C[C@@H]1C[C@H](n2cnc3c(N)nc(Cl)nc32)O[C@@H]1COC(Cc1ccc(N2CCN(C)CC2=O)cc1)(C(=O)O)C(=O)O
InChIInChI=1S/C27H28ClN7O7/c1-3-16-10-20(35-14-30-21-22(29)31-26(28)32-23(21)35)42-18(16)13-41-27(24(37)38,25(39)40)11-15-4-6-17(7-5-15)34-9-8-33(2)12-19(34)36/h1,4-7,14,16,18,20H,8-13H2,2H3,(H,37,38)(H,39,40)(H2,29,31,32)/t16-,18-,20-/m1/s1
InChIKeyALWQLFZMTRDLDJ-YVWKXTFCSA-N
XLogP1.04
TPSA186.23 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.02
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[[(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]methyl]propanedioic acid with MolForge

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Related Compounds

2-[[5-(6-amino-2-chloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-methylpropanedioic acid
CID 153379529
2-[[(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-methyloxolan-2-yl]methoxy]-2-benzylpropanedioic acid
CID 135182674
2-benzyl-2-[[5-[2-chloro-6-[ethyl(methyl)amino]purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid
CID 153379456
2-benzyl-2-[[5-[2-chloro-6-(3-hydroxypyrrolidin-1-yl)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid
CID 153379187
2-benzyl-2-[[5-[2-chloro-6-(cyclopropylmethylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid
CID 153379498
2-benzyl-2-[[5-[2-chloro-6-[cyclopropylmethyl(methyl)amino]purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid
CID 153379442
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)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)propanedioic acid
CID 142302785
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
2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(4-phenylphenyl)methyl]propanedioic acid
CID 146276874
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]methyl]propanedioic acid?
The IUPAC name of 2-[[(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]methyl]propanedioic acid (CID 146282733) is 2-[[(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]methyl]propanedioic acid.
What is the SMILES notation for 2-[[(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]methyl]propanedioic acid?
The canonical SMILES for 2-[[(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]methyl]propanedioic acid is C#C[C@@H]1C[C@H](n2cnc3c(N)nc(Cl)nc32)O[C@@H]1COC(Cc1ccc(N2CCN(C)CC2=O)cc1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]methyl]propanedioic acid?
The InChIKey is ALWQLFZMTRDLDJ-YVWKXTFCSA-N. The full InChI is InChI=1S/C27H28ClN7O7/c1-3-16-10-20(35-14-30-21-22(29)31-26(28)32-23(21)35)42-18(16)13-41-27(24(37)38,25(39)40)11-15-4-6-17(7-5-15)34-9-8-33(2)12-19(34)36/h1,4-7,14,16,18,20H,8-13H2,2H3,(H,37,38)(H,39,40)(H2,29,31,32)/t16-,18-,20-/m1/s1.
What are the key properties of 2-[[(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]methyl]propanedioic acid?
2-[[(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]methyl]propanedioic acid has a molecular weight of 598.02 g/mol, XLogP of 1.04, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]methyl]propanedioic acid is sourced from PubChem (CID 146282733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).