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

C16H23N5O5 — CID 46876037

IUPAC(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(oxan-2-ylmethylamino)purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1OC(n2cnc3c(NCC4CCCCO4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H23N5O5/c22-6-10-12(23)13(24)16(26-10)21-8-20-11-14(18-7-19-15(11)21)17-5-9-3-1-2-4-25-9/h7-10,12-13,16,22-24H,1-6H2,(H,17,18,19)/t9?,10-,12-,13-,16?/m1/s1
InChIKeyCDEZVTHBCIFXGL-LFLXKQNJSA-N
MW365.39 g/mol
LogP-0.58
Rot. Bonds5

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

(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(oxan-2-ylmethylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 46876037) has the molecular formula C16H23N5O5 and a molecular weight of 365.39 g/mol. Its IUPAC name is (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(oxan-2-ylmethylamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(oxan-2-ylmethylamino)purin-9-yl]oxolane-3,4-diol
PubChem CID46876037
Molecular FormulaC16H23N5O5
Molecular Weight365.39 g/mol
Exact Mass365.17
IUPAC Name(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(oxan-2-ylmethylamino)purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1OC(n2cnc3c(NCC4CCCCO4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H23N5O5/c22-6-10-12(23)13(24)16(26-10)21-8-20-11-14(18-7-19-15(11)21)17-5-9-3-1-2-4-25-9/h7-10,12-13,16,22-24H,1-6H2,(H,17,18,19)/t9?,10-,12-,13-,16?/m1/s1
InChIKeyCDEZVTHBCIFXGL-LFLXKQNJSA-N
XLogP-0.58
TPSA134.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(oxan-2-ylmethylamino)purin-9-yl]oxolane-3,4-diol with MolForge

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Related Compounds

(3R,4S,5R)-2-[6-(cyclopropylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874713
(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-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56620851
(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
(2R,5R)-2-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 167070145
(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)-2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 134692763
(3R,4S,5R)-2-[6-[(4-tert-butyl-2,6-dimethylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754804

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(oxan-2-ylmethylamino)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(oxan-2-ylmethylamino)purin-9-yl]oxolane-3,4-diol (CID 46876037) is (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(oxan-2-ylmethylamino)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(oxan-2-ylmethylamino)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(oxan-2-ylmethylamino)purin-9-yl]oxolane-3,4-diol is OC[C@H]1OC(n2cnc3c(NCC4CCCCO4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(oxan-2-ylmethylamino)purin-9-yl]oxolane-3,4-diol?
The InChIKey is CDEZVTHBCIFXGL-LFLXKQNJSA-N. The full InChI is InChI=1S/C16H23N5O5/c22-6-10-12(23)13(24)16(26-10)21-8-20-11-14(18-7-19-15(11)21)17-5-9-3-1-2-4-25-9/h7-10,12-13,16,22-24H,1-6H2,(H,17,18,19)/t9?,10-,12-,13-,16?/m1/s1.
What are the key properties of (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(oxan-2-ylmethylamino)purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(oxan-2-ylmethylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 365.39 g/mol, XLogP of -0.58, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(oxan-2-ylmethylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 46876037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).