2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]propanedioic acid

C13H14ClN5O7 — CID 134326776

IUPAC2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]propanedioic acid
SMILESNc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](COC(C(=O)O)C(=O)O)O1
InChIInChI=1S/C13H14ClN5O7/c14-13-17-9(15)7-10(18-13)19(3-16-7)6-1-4(20)5(26-6)2-25-8(11(21)22)12(23)24/h3-6,8,20H,1-2H2,(H,21,22)(H,23,24)(H2,15,17,18)/t4-,5+,6+/m0/s1
InChIKeySQHKKWMWYSGJNF-KVQBGUIXSA-N
MW387.74 g/mol
LogP-0.74
Rot. Bonds6

About 2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]propanedioic acid

2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]propanedioic acid (PubChem CID 134326776) has the molecular formula C13H14ClN5O7 and a molecular weight of 387.74 g/mol. Its IUPAC name is 2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]propanedioic acid.

Molecular Properties

Compound Name2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]propanedioic acid
PubChem CID134326776
Molecular FormulaC13H14ClN5O7
Molecular Weight387.74 g/mol
Exact Mass387.06
IUPAC Name2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]propanedioic acid
SMILESNc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](COC(C(=O)O)C(=O)O)O1
InChIInChI=1S/C13H14ClN5O7/c14-13-17-9(15)7-10(18-13)19(3-16-7)6-1-4(20)5(26-6)2-25-8(11(21)22)12(23)24/h3-6,8,20H,1-2H2,(H,21,22)(H,23,24)(H2,15,17,18)/t4-,5+,6+/m0/s1
InChIKeySQHKKWMWYSGJNF-KVQBGUIXSA-N
XLogP-0.74
TPSA182.91 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.74
LogP ≤ 5-0.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]propanedioic acid with MolForge

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Related Compounds

5-(6-amino-2-chloropurin-9-yl)-2-(sulfanyloxymethyl)oxolan-3-ol
CID 123536828
[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-phosphonomethyl]phosphonic acid
CID 22875324
2-[[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-hydroxy-3-(methylideneamino)oxolan-2-yl]methoxy]propanedioic acid
CID 158934174
amino [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 169436551
[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl nonanoate
CID 21140891
[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-[(2S)-2-aminopropanoyl]sulfamate
CID 170899497
2-[[(2S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]propanedioic acid
CID 134344364
[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium
CID 57346562
[(2S,3R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]methanol
CID 101038148
6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purine-2-carboxylic acid
CID 22837841
2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 118478549
(2R)-2-[[(2R,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 118469395

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]propanedioic acid?
The IUPAC name of 2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]propanedioic acid (CID 134326776) is 2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]propanedioic acid.
What is the SMILES notation for 2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]propanedioic acid?
The canonical SMILES for 2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]propanedioic acid is Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](COC(C(=O)O)C(=O)O)O1.
What is the InChIKey of 2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]propanedioic acid?
The InChIKey is SQHKKWMWYSGJNF-KVQBGUIXSA-N. The full InChI is InChI=1S/C13H14ClN5O7/c14-13-17-9(15)7-10(18-13)19(3-16-7)6-1-4(20)5(26-6)2-25-8(11(21)22)12(23)24/h3-6,8,20H,1-2H2,(H,21,22)(H,23,24)(H2,15,17,18)/t4-,5+,6+/m0/s1.
What are the key properties of 2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]propanedioic acid?
2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]propanedioic acid has a molecular weight of 387.74 g/mol, XLogP of -0.74, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]propanedioic acid is sourced from PubChem (CID 134326776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).