(2S,3S,4R)-3,4-dihydroxy-5-[6-(pentan-3-ylamino)purin-9-yl]oxolane-2-carboxylic acid

C15H21N5O5 — CID 46874219

IUPAC(2S,3S,4R)-3,4-dihydroxy-5-[6-(pentan-3-ylamino)purin-9-yl]oxolane-2-carboxylic acid
SMILESCCC(CC)Nc1ncnc2c1ncn2C1O[C@H](C(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H21N5O5/c1-3-7(4-2)19-12-8-13(17-5-16-12)20(6-18-8)14-10(22)9(21)11(25-14)15(23)24/h5-7,9-11,14,21-22H,3-4H2,1-2H3,(H,23,24)(H,16,17,19)/t9-,10+,11-,14?/m0/s1
InChIKeySJVQSCPDBPXBLP-JSIFYMHPSA-N
MW351.36 g/mol
LogP0.13
Rot. Bonds6

About (2S,3S,4R)-3,4-dihydroxy-5-[6-(pentan-3-ylamino)purin-9-yl]oxolane-2-carboxylic acid

(2S,3S,4R)-3,4-dihydroxy-5-[6-(pentan-3-ylamino)purin-9-yl]oxolane-2-carboxylic acid (PubChem CID 46874219) has the molecular formula C15H21N5O5 and a molecular weight of 351.36 g/mol. Its IUPAC name is (2S,3S,4R)-3,4-dihydroxy-5-[6-(pentan-3-ylamino)purin-9-yl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R)-3,4-dihydroxy-5-[6-(pentan-3-ylamino)purin-9-yl]oxolane-2-carboxylic acid
PubChem CID46874219
Molecular FormulaC15H21N5O5
Molecular Weight351.36 g/mol
Exact Mass351.15
IUPAC Name(2S,3S,4R)-3,4-dihydroxy-5-[6-(pentan-3-ylamino)purin-9-yl]oxolane-2-carboxylic acid
SMILESCCC(CC)Nc1ncnc2c1ncn2C1O[C@H](C(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H21N5O5/c1-3-7(4-2)19-12-8-13(17-5-16-12)20(6-18-8)14-10(22)9(21)11(25-14)15(23)24/h5-7,9-11,14,21-22H,3-4H2,1-2H3,(H,23,24)(H,16,17,19)/t9-,10+,11-,14?/m0/s1
InChIKeySJVQSCPDBPXBLP-JSIFYMHPSA-N
XLogP0.13
TPSA142.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3R,4S,5R)-2-[6-[[(2R)-1-hydroxybutan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70697553
(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid
CID 7264462
(2S)-2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid
CID 162464181
2-[[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid
CID 121370762
2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid
CID 14803430
[(2R,5R)-3,4-dihydroxy-5-[6-[[(1R)-1-phenylpropyl]amino]purin-9-yl]oxolan-2-yl]methyl acetate
CID 163724782
(2S,3S,4R,5R)-5-[6-(4-chloroanilino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 101033167
(2S,3S,4R,5R)-5-[6-(tert-butylcarbamoylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 11795673
5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 72641180
(2S,3S,4S,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 7068779
[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-ethylcarbamic acid
CID 69438935
2-[(2S,5R)-5-[6-[(1-amino-1-oxopropan-2-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
CID 70581078

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-3,4-dihydroxy-5-[6-(pentan-3-ylamino)purin-9-yl]oxolane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R)-3,4-dihydroxy-5-[6-(pentan-3-ylamino)purin-9-yl]oxolane-2-carboxylic acid (CID 46874219) is (2S,3S,4R)-3,4-dihydroxy-5-[6-(pentan-3-ylamino)purin-9-yl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R)-3,4-dihydroxy-5-[6-(pentan-3-ylamino)purin-9-yl]oxolane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R)-3,4-dihydroxy-5-[6-(pentan-3-ylamino)purin-9-yl]oxolane-2-carboxylic acid is CCC(CC)Nc1ncnc2c1ncn2C1O[C@H](C(=O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4R)-3,4-dihydroxy-5-[6-(pentan-3-ylamino)purin-9-yl]oxolane-2-carboxylic acid?
The InChIKey is SJVQSCPDBPXBLP-JSIFYMHPSA-N. The full InChI is InChI=1S/C15H21N5O5/c1-3-7(4-2)19-12-8-13(17-5-16-12)20(6-18-8)14-10(22)9(21)11(25-14)15(23)24/h5-7,9-11,14,21-22H,3-4H2,1-2H3,(H,23,24)(H,16,17,19)/t9-,10+,11-,14?/m0/s1.
What are the key properties of (2S,3S,4R)-3,4-dihydroxy-5-[6-(pentan-3-ylamino)purin-9-yl]oxolane-2-carboxylic acid?
(2S,3S,4R)-3,4-dihydroxy-5-[6-(pentan-3-ylamino)purin-9-yl]oxolane-2-carboxylic acid has a molecular weight of 351.36 g/mol, XLogP of 0.13, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-3,4-dihydroxy-5-[6-(pentan-3-ylamino)purin-9-yl]oxolane-2-carboxylic acid is sourced from PubChem (CID 46874219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).