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

C14H19N5O4 — CID 46874713

IUPAC(3R,4S,5R)-2-[6-(cyclopropylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1OC(n2cnc3c(NCC4CC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H19N5O4/c20-4-8-10(21)11(22)14(23-8)19-6-18-9-12(15-3-7-1-2-7)16-5-17-13(9)19/h5-8,10-11,14,20-22H,1-4H2,(H,15,16,17)/t8-,10-,11-,14?/m1/s1
InChIKeyLLDGSWFLUWHPQB-OYBGHCQBSA-N
MW321.34 g/mol
LogP-0.74
Rot. Bonds5

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

(3R,4S,5R)-2-[6-(cyclopropylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 46874713) has the molecular formula C14H19N5O4 and a molecular weight of 321.34 g/mol. Its IUPAC name is (3R,4S,5R)-2-[6-(cyclopropylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-[6-(cyclopropylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID46874713
Molecular FormulaC14H19N5O4
Molecular Weight321.34 g/mol
Exact Mass321.14
IUPAC Name(3R,4S,5R)-2-[6-(cyclopropylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1OC(n2cnc3c(NCC4CC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H19N5O4/c20-4-8-10(21)11(22)14(23-8)19-6-18-9-12(15-3-7-1-2-7)16-5-17-13(9)19/h5-8,10-11,14,20-22H,1-4H2,(H,15,16,17)/t8-,10-,11-,14?/m1/s1
InChIKeyLLDGSWFLUWHPQB-OYBGHCQBSA-N
XLogP-0.74
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 5-0.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(oxan-2-ylmethylamino)purin-9-yl]oxolane-3,4-diol
CID 46876037
(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921
(2S,3S,4S,5S)-2-(6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7116197
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylsulfanylmethylamino)purin-9-yl]oxolane-3,4-diol
CID 131884012
(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;carbanide;bis(cyclopentane);(2R,3S,5R)-2-[6-(cyclopentylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;bis(iron(2+));methane;methoxycyclopentane
CID 162272130
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(2-methylprop-2-enylamino)purin-9-yl]oxolane-3,4-diol
CID 46874635
(2R,5R)-2-[6-[2-(2,5-dihydropyrrol-1-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67923833
2-(hydroxymethyl)-5-[6-(3-methoxypropylamino)purin-9-yl]oxolane-3,4-diol
CID 23276410
(3R,4S)-2-[6-[[(2R)-2-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 155694828
(2R,3R,5R)-2-[6-[di(cyclobutyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 162704193
(2R,5R)-2-[6-[(3-hydroxycyclopentyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57054435

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-[6-(cyclopropylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-[6-(cyclopropylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 46874713) is (3R,4S,5R)-2-[6-(cyclopropylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-[6-(cyclopropylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-[6-(cyclopropylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1OC(n2cnc3c(NCC4CC4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5R)-2-[6-(cyclopropylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is LLDGSWFLUWHPQB-OYBGHCQBSA-N. The full InChI is InChI=1S/C14H19N5O4/c20-4-8-10(21)11(22)14(23-8)19-6-18-9-12(15-3-7-1-2-7)16-5-17-13(9)19/h5-8,10-11,14,20-22H,1-4H2,(H,15,16,17)/t8-,10-,11-,14?/m1/s1.
What are the key properties of (3R,4S,5R)-2-[6-(cyclopropylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-[6-(cyclopropylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 321.34 g/mol, XLogP of -0.74, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-[6-(cyclopropylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 46874713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).