(3R,4S,5R)-2-[6-(cyclohex-3-en-1-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C16H21N5O4 — CID 46876113

IUPAC(3R,4S,5R)-2-[6-(cyclohex-3-en-1-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1OC(n2cnc3c(NC4CC=CCC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H21N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-2,7-10,12-13,16,22-24H,3-6H2,(H,17,18,20)/t9?,10-,12-,13-,16?/m1/s1
InChIKeyFDQWSSTZCQJHDI-LFLXKQNJSA-N
MW347.38 g/mol
LogP-0.04
Rot. Bonds4

About (3R,4S,5R)-2-[6-(cyclohex-3-en-1-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(3R,4S,5R)-2-[6-(cyclohex-3-en-1-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 46876113) has the molecular formula C16H21N5O4 and a molecular weight of 347.38 g/mol. Its IUPAC name is (3R,4S,5R)-2-[6-(cyclohex-3-en-1-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-[6-(cyclohex-3-en-1-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID46876113
Molecular FormulaC16H21N5O4
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC Name(3R,4S,5R)-2-[6-(cyclohex-3-en-1-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1OC(n2cnc3c(NC4CC=CCC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H21N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-2,7-10,12-13,16,22-24H,3-6H2,(H,17,18,20)/t9?,10-,12-,13-,16?/m1/s1
InChIKeyFDQWSSTZCQJHDI-LFLXKQNJSA-N
XLogP-0.04
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921
(2R,5R)-2-[6-[(3-hydroxycyclopentyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57054435
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(7-oxabicyclo[4.1.0]heptan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 46876117
(2R)-2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 134692763
(3R,4S)-2-[6-[[(2R)-2-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 155694828
(2S,3R,4S,5R)-2-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56620851
(2R,5R)-2-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 167070145
(2S,3S,4S,5S)-2-(6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7116197
(2R,3R,4S,5R)-2-[6-[[(1S,5S)-2,3-dideuterio-5-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10736906
(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-(hydroxymethyl)-5-[6-(1,2,3,4-tetrahydronaphthalen-2-ylamino)purin-9-yl]oxolane-3,4-diol
CID 14888644

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-[6-(cyclohex-3-en-1-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-[6-(cyclohex-3-en-1-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 46876113) is (3R,4S,5R)-2-[6-(cyclohex-3-en-1-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-[6-(cyclohex-3-en-1-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-[6-(cyclohex-3-en-1-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1OC(n2cnc3c(NC4CC=CCC4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5R)-2-[6-(cyclohex-3-en-1-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is FDQWSSTZCQJHDI-LFLXKQNJSA-N. The full InChI is InChI=1S/C16H21N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-2,7-10,12-13,16,22-24H,3-6H2,(H,17,18,20)/t9?,10-,12-,13-,16?/m1/s1.
What are the key properties of (3R,4S,5R)-2-[6-(cyclohex-3-en-1-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-[6-(cyclohex-3-en-1-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 347.38 g/mol, XLogP of -0.04, 4 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-(cyclohex-3-en-1-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 46876113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).