5-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxopentanoic acid

C14H17N5O6 — CID 91081072

IUPAC5-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxopentanoic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CCCC(=O)C(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H17N5O6/c15-11-8-12(17-4-16-11)19(5-18-8)13-10(22)9(21)7(25-13)3-1-2-6(20)14(23)24/h4-5,7,9-10,13,21-22H,1-3H2,(H,23,24)(H2,15,16,17)/t7-,9-,10-,13-/m1/s1
InChIKeyMJRBERVYGSHKBL-QYVSTXNMSA-N
MW351.32 g/mol
LogP-1.15
Rot. Bonds6

About 5-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxopentanoic acid

5-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxopentanoic acid (PubChem CID 91081072) has the molecular formula C14H17N5O6 and a molecular weight of 351.32 g/mol. Its IUPAC name is 5-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxopentanoic acid.

Molecular Properties

Compound Name5-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxopentanoic acid
PubChem CID91081072
Molecular FormulaC14H17N5O6
Molecular Weight351.32 g/mol
Exact Mass351.12
IUPAC Name5-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxopentanoic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CCCC(=O)C(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H17N5O6/c15-11-8-12(17-4-16-11)19(5-18-8)13-10(22)9(21)7(25-13)3-1-2-6(20)14(23)24/h4-5,7,9-10,13,21-22H,1-3H2,(H,23,24)(H2,15,16,17)/t7-,9-,10-,13-/m1/s1
InChIKeyMJRBERVYGSHKBL-QYVSTXNMSA-N
XLogP-1.15
TPSA173.68 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 5-1.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[(2R,3S,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propanamide
CID 46874719
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(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
2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl dihydrogen phosphate
CID 123131933
(2R,5S)-2-(6-aminopurin-9-yl)-5-(fluoromethyl)oxolane-3,4-diol;2-fluoroacetate
CID 160760555
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;chromium
CID 87862906
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;phosphane
CID 158226828

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxopentanoic acid?
The IUPAC name of 5-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxopentanoic acid (CID 91081072) is 5-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxopentanoic acid.
What is the SMILES notation for 5-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxopentanoic acid?
The canonical SMILES for 5-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxopentanoic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CCCC(=O)C(=O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of 5-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxopentanoic acid?
The InChIKey is MJRBERVYGSHKBL-QYVSTXNMSA-N. The full InChI is InChI=1S/C14H17N5O6/c15-11-8-12(17-4-16-11)19(5-18-8)13-10(22)9(21)7(25-13)3-1-2-6(20)14(23)24/h4-5,7,9-10,13,21-22H,1-3H2,(H,23,24)(H2,15,16,17)/t7-,9-,10-,13-/m1/s1.
What are the key properties of 5-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxopentanoic acid?
5-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxopentanoic acid has a molecular weight of 351.32 g/mol, XLogP of -1.15, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxopentanoic acid is sourced from PubChem (CID 91081072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).