(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-ol

C13H15N5O4 — CID 22885207

IUPAC(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-ol
SMILESC#CCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C13H15N5O4/c1-2-3-21-10-9(20)7(4-19)22-13(10)18-6-17-8-11(14)15-5-16-12(8)18/h1,5-7,9-10,13,19-20H,3-4H2,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1
InChIKeyROHGEAZREAFNTO-QYVSTXNMSA-N
MW305.29 g/mol
LogP-1.32
Rot. Bonds4

About (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-ol

(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-ol (PubChem CID 22885207) has the molecular formula C13H15N5O4 and a molecular weight of 305.29 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-ol
PubChem CID22885207
Molecular FormulaC13H15N5O4
Molecular Weight305.29 g/mol
Exact Mass305.11
IUPAC Name(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-ol
SMILESC#CCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C13H15N5O4/c1-2-3-21-10-9(20)7(4-19)22-13(10)18-6-17-8-11(14)15-5-16-12(8)18/h1,5-7,9-10,13,19-20H,3-4H2,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1
InChIKeyROHGEAZREAFNTO-QYVSTXNMSA-N
XLogP-1.32
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 5-1.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-ol with MolForge

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Related Compounds

[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 169023865
[(2R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypochlorite
CID 57013856
2-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetaldehyde
CID 91595497
2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-prop-2-ynoxyoxolan-2-yl]hexanoic acid
CID 123566889
(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
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-(hydroxymethyl)oxolan-3-ol
CID 54208197
3-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxymethoxy]propanenitrile
CID 91559286
(2R,5R)-5-(6-aminopurin-9-yl)-4-ethenoxy-2-(hydroxymethyl)oxolan-3-ol
CID 69487716

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-ol?
The IUPAC name of (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-ol (CID 22885207) is (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-ol is C#CCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-ol?
The InChIKey is ROHGEAZREAFNTO-QYVSTXNMSA-N. The full InChI is InChI=1S/C13H15N5O4/c1-2-3-21-10-9(20)7(4-19)22-13(10)18-6-17-8-11(14)15-5-16-12(8)18/h1,5-7,9-10,13,19-20H,3-4H2,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-ol?
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-ol has a molecular weight of 305.29 g/mol, XLogP of -1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-ol is sourced from PubChem (CID 22885207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).