2-(hydroxymethyl)-5-[6-(3-methoxypropylamino)purin-9-yl]oxolane-3,4-diol

C14H21N5O5 — CID 23276410

IUPAC2-(hydroxymethyl)-5-[6-(3-methoxypropylamino)purin-9-yl]oxolane-3,4-diol
SMILESCOCCCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChIInChI=1S/C14H21N5O5/c1-23-4-2-3-15-12-9-13(17-6-16-12)19(7-18-9)14-11(22)10(21)8(5-20)24-14/h6-8,10-11,14,20-22H,2-5H2,1H3,(H,15,16,17)
InChIKeyJFWXMRLGBZEBOP-UHFFFAOYSA-N
MW339.35 g/mol
LogP-1.11
Rot. Bonds7

About 2-(hydroxymethyl)-5-[6-(3-methoxypropylamino)purin-9-yl]oxolane-3,4-diol

2-(hydroxymethyl)-5-[6-(3-methoxypropylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 23276410) has the molecular formula C14H21N5O5 and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-[6-(3-methoxypropylamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-[6-(3-methoxypropylamino)purin-9-yl]oxolane-3,4-diol
PubChem CID23276410
Molecular FormulaC14H21N5O5
Molecular Weight339.35 g/mol
Exact Mass339.15
IUPAC Name2-(hydroxymethyl)-5-[6-(3-methoxypropylamino)purin-9-yl]oxolane-3,4-diol
SMILESCOCCCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChIInChI=1S/C14H21N5O5/c1-23-4-2-3-15-12-9-13(17-6-16-12)19(7-18-9)14-11(22)10(21)8(5-20)24-14/h6-8,10-11,14,20-22H,2-5H2,1H3,(H,15,16,17)
InChIKeyJFWXMRLGBZEBOP-UHFFFAOYSA-N
XLogP-1.11
TPSA134.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 5-1.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-phenoxypropylamino)purin-9-yl]oxolane-3,4-diol
CID 127030291
4-[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanoic acid
CID 6561295
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylsulfanylmethylamino)purin-9-yl]oxolane-3,4-diol
CID 131884012
4-[[9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanoate
CID 7072007
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[6-[(4-hydroxy-3-methylbutyl)amino]purin-9-yl]oxane-3,4,5-triol
CID 11545443
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(3R,4S,5R)-2-[6-(cyclopropylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874713
2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl-diethyl-methylazanium
CID 67942798
(2R,3S,4S,5R)-2-[6-(5,5-diphenylpentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 23846568
3-[[9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]propanoate
CID 7896979
2-aminooxy-N-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butyl]acetamide
CID 10835429
(2S,3S,4S,5S)-2-(6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7116197

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-[6-(3-methoxypropylamino)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of 2-(hydroxymethyl)-5-[6-(3-methoxypropylamino)purin-9-yl]oxolane-3,4-diol (CID 23276410) is 2-(hydroxymethyl)-5-[6-(3-methoxypropylamino)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for 2-(hydroxymethyl)-5-[6-(3-methoxypropylamino)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for 2-(hydroxymethyl)-5-[6-(3-methoxypropylamino)purin-9-yl]oxolane-3,4-diol is COCCCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-5-[6-(3-methoxypropylamino)purin-9-yl]oxolane-3,4-diol?
The InChIKey is JFWXMRLGBZEBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O5/c1-23-4-2-3-15-12-9-13(17-6-16-12)19(7-18-9)14-11(22)10(21)8(5-20)24-14/h6-8,10-11,14,20-22H,2-5H2,1H3,(H,15,16,17).
What are the key properties of 2-(hydroxymethyl)-5-[6-(3-methoxypropylamino)purin-9-yl]oxolane-3,4-diol?
2-(hydroxymethyl)-5-[6-(3-methoxypropylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 339.35 g/mol, XLogP of -1.11, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-[6-(3-methoxypropylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 23276410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).