(2S)-2-amino-3-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]propanoic acid

C13H17N5O6 — CID 11439197

IUPAC(2S)-2-amino-3-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]propanoic acid
SMILESN[C@@H](Cc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(=O)O
InChIInChI=1S/C13H17N5O6/c14-5(13(22)23)1-6-8-11(16-3-15-6)18(4-17-8)12-10(21)9(20)7(2-19)24-12/h3-5,7,9-10,12,19-21H,1-2,14H2,(H,22,23)/t5-,7+,9+,10+,12+/m0/s1
InChIKeyNKCVBSMERSPFGC-LOZRISLCSA-N
MW339.31 g/mol
LogP-2.61
Rot. Bonds5

About (2S)-2-amino-3-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]propanoic acid

(2S)-2-amino-3-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]propanoic acid (PubChem CID 11439197) has the molecular formula C13H17N5O6 and a molecular weight of 339.31 g/mol. Its IUPAC name is (2S)-2-amino-3-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]propanoic acid
PubChem CID11439197
Molecular FormulaC13H17N5O6
Molecular Weight339.31 g/mol
Exact Mass339.12
IUPAC Name(2S)-2-amino-3-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]propanoic acid
SMILESN[C@@H](Cc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(=O)O
InChIInChI=1S/C13H17N5O6/c14-5(13(22)23)1-6-8-11(16-3-15-6)18(4-17-8)12-10(21)9(20)7(2-19)24-12/h3-5,7,9-10,12,19-21H,1-2,14H2,(H,22,23)/t5-,7+,9+,10+,12+/m0/s1
InChIKeyNKCVBSMERSPFGC-LOZRISLCSA-N
XLogP-2.61
TPSA176.84 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 5-2.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-amino-3-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]propanoic acid with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-[6-(fluoromethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11437567
CID 174755300
CID 174755300
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-propylpurin-9-yl)oxolane-3,4-diol
CID 57398955
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol azide
CID 89464553
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphane
CID 158226828
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 18755237
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;chromium
CID 87862906

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]propanoic acid (CID 11439197) is (2S)-2-amino-3-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]propanoic acid is N[C@@H](Cc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]propanoic acid?
The InChIKey is NKCVBSMERSPFGC-LOZRISLCSA-N. The full InChI is InChI=1S/C13H17N5O6/c14-5(13(22)23)1-6-8-11(16-3-15-6)18(4-17-8)12-10(21)9(20)7(2-19)24-12/h3-5,7,9-10,12,19-21H,1-2,14H2,(H,22,23)/t5-,7+,9+,10+,12+/m0/s1.
What are the key properties of (2S)-2-amino-3-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]propanoic acid?
(2S)-2-amino-3-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]propanoic acid has a molecular weight of 339.31 g/mol, XLogP of -2.61, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]propanoic acid is sourced from PubChem (CID 11439197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).