2-(hydroxymethyl)-5-[6-(1,2,3,4-tetrahydronaphthalen-2-ylamino)purin-9-yl]oxolane-3,4-diol

C20H23N5O4 — CID 14888644

IUPAC2-(hydroxymethyl)-5-[6-(1,2,3,4-tetrahydronaphthalen-2-ylamino)purin-9-yl]oxolane-3,4-diol
SMILESOCC1OC(n2cnc3c(NC4CCc5ccccc5C4)ncnc32)C(O)C1O
InChIInChI=1S/C20H23N5O4/c26-8-14-16(27)17(28)20(29-14)25-10-23-15-18(21-9-22-19(15)25)24-13-6-5-11-3-1-2-4-12(11)7-13/h1-4,9-10,13-14,16-17,20,26-28H,5-8H2,(H,21,22,24)
InChIKeyXAQBEKCHNPBVBO-UHFFFAOYSA-N
MW397.44 g/mol
LogP0.41
Rot. Bonds4

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

2-(hydroxymethyl)-5-[6-(1,2,3,4-tetrahydronaphthalen-2-ylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 14888644) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-[6-(1,2,3,4-tetrahydronaphthalen-2-ylamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-[6-(1,2,3,4-tetrahydronaphthalen-2-ylamino)purin-9-yl]oxolane-3,4-diol
PubChem CID14888644
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name2-(hydroxymethyl)-5-[6-(1,2,3,4-tetrahydronaphthalen-2-ylamino)purin-9-yl]oxolane-3,4-diol
SMILESOCC1OC(n2cnc3c(NC4CCc5ccccc5C4)ncnc32)C(O)C1O
InChIInChI=1S/C20H23N5O4/c26-8-14-16(27)17(28)20(29-14)25-10-23-15-18(21-9-22-19(15)25)24-13-6-5-11-3-1-2-4-12(11)7-13/h1-4,9-10,13-14,16-17,20,26-28H,5-8H2,(H,21,22,24)
InChIKeyXAQBEKCHNPBVBO-UHFFFAOYSA-N
XLogP0.41
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-(hydroxymethyl)-5-[6-(1,2,3,4-tetrahydronaphthalen-2-ylamino)purin-9-yl]oxolane-3,4-diol with MolForge

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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
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
(3R,4S,5R)-2-[6-(cyclohex-3-en-1-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876113
2-[6-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 14888630
(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
(2R,3R,4S,5R)-2-[6-(2,3-dihydro-1,4-benzodioxin-3-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10250438
(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-(1,2,3,4-tetrahydronaphthalen-2-ylamino)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of 2-(hydroxymethyl)-5-[6-(1,2,3,4-tetrahydronaphthalen-2-ylamino)purin-9-yl]oxolane-3,4-diol (CID 14888644) is 2-(hydroxymethyl)-5-[6-(1,2,3,4-tetrahydronaphthalen-2-ylamino)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for 2-(hydroxymethyl)-5-[6-(1,2,3,4-tetrahydronaphthalen-2-ylamino)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for 2-(hydroxymethyl)-5-[6-(1,2,3,4-tetrahydronaphthalen-2-ylamino)purin-9-yl]oxolane-3,4-diol is OCC1OC(n2cnc3c(NC4CCc5ccccc5C4)ncnc32)C(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-5-[6-(1,2,3,4-tetrahydronaphthalen-2-ylamino)purin-9-yl]oxolane-3,4-diol?
The InChIKey is XAQBEKCHNPBVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c26-8-14-16(27)17(28)20(29-14)25-10-23-15-18(21-9-22-19(15)25)24-13-6-5-11-3-1-2-4-12(11)7-13/h1-4,9-10,13-14,16-17,20,26-28H,5-8H2,(H,21,22,24).
What are the key properties of 2-(hydroxymethyl)-5-[6-(1,2,3,4-tetrahydronaphthalen-2-ylamino)purin-9-yl]oxolane-3,4-diol?
2-(hydroxymethyl)-5-[6-(1,2,3,4-tetrahydronaphthalen-2-ylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 397.44 g/mol, XLogP of 0.41, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-[6-(1,2,3,4-tetrahydronaphthalen-2-ylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 14888644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).