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2-[[(1S,3R,4R)-3-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid

C21H18ClN5O9 — CID 154989278

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[[(1S,3R,4R)-3-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid
SMILESNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H]2C(OC(Cc3ccc(C(=O)O)cc3)(C(=O)O)C(=O)O)C2C1O
InChIInChI=1S/C21H18ClN5O9/c22-20-25-14(23)10-15(26-20)27(6-24-10)16-11(28)9-12(35-16)13(9)36-21(18(31)32,19(33)34)5-7-1-3-8(4-2-7)17(29)30/h1-4,6,9,11-13,16,28H,5H2,(H,29,30)(H,31,32)(H,33,34)(H2,23,25,26)/t9?,11?,12-,13?,16+/m0/s1
InChIKeyIIPIJRIOVMKUFY-WUXZRSKFSA-N
MW519.85 g/mol
LogP0.18
Rot. Bonds8

About 2-[[(1S,3R,4R)-3-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid

2-[[(1S,3R,4R)-3-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid (PubChem CID 154989278) has the molecular formula C21H18ClN5O9 and a molecular weight of 519.85 g/mol. Its IUPAC name is 2-[[(1S,3R,4R)-3-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[[(1S,3R,4R)-3-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid
PubChem CID154989278
Molecular FormulaC21H18ClN5O9
Molecular Weight519.85 g/mol
Exact Mass519.08
IUPAC Name2-[[(1S,3R,4R)-3-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid
SMILESNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H]2C(OC(Cc3ccc(C(=O)O)cc3)(C(=O)O)C(=O)O)C2C1O
InChIInChI=1S/C21H18ClN5O9/c22-20-25-14(23)10-15(26-20)27(6-24-10)16-11(28)9-12(35-16)13(9)36-21(18(31)32,19(33)34)5-7-1-3-8(4-2-7)17(29)30/h1-4,6,9,11-13,16,28H,5H2,(H,29,30)(H,31,32)(H,33,34)(H2,23,25,26)/t9?,11?,12-,13?,16+/m0/s1
InChIKeyIIPIJRIOVMKUFY-WUXZRSKFSA-N
XLogP0.18
TPSA220.21 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.85
LogP ≤ 50.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[[(1S,3R,4R)-3-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3R,4R)-3-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid?
The IUPAC name of 2-[[(1S,3R,4R)-3-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid (CID 154989278) is 2-[[(1S,3R,4R)-3-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid.
What is the SMILES notation for 2-[[(1S,3R,4R)-3-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid?
The canonical SMILES for 2-[[(1S,3R,4R)-3-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid is Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H]2C(OC(Cc3ccc(C(=O)O)cc3)(C(=O)O)C(=O)O)C2C1O.
What is the InChIKey of 2-[[(1S,3R,4R)-3-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid?
The InChIKey is IIPIJRIOVMKUFY-WUXZRSKFSA-N. The full InChI is InChI=1S/C21H18ClN5O9/c22-20-25-14(23)10-15(26-20)27(6-24-10)16-11(28)9-12(35-16)13(9)36-21(18(31)32,19(33)34)5-7-1-3-8(4-2-7)17(29)30/h1-4,6,9,11-13,16,28H,5H2,(H,29,30)(H,31,32)(H,33,34)(H2,23,25,26)/t9?,11?,12-,13?,16+/m0/s1.
What are the key properties of 2-[[(1S,3R,4R)-3-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid?
2-[[(1S,3R,4R)-3-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid has a molecular weight of 519.85 g/mol, XLogP of 0.18, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,3R,4R)-3-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid is sourced from PubChem (CID 154989278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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