2-(hydroxymethyl)-5-[6-[(7-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]purin-9-yl]oxolane-3,4-diol

C27H29N5O5 — CID 14888652

IUPAC2-(hydroxymethyl)-5-[6-[(7-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]purin-9-yl]oxolane-3,4-diol
SMILESOCC1OC(n2cnc3c(NC4CCCc5ccc(OCc6ccccc6)cc54)ncnc32)C(O)C1O
InChIInChI=1S/C27H29N5O5/c33-12-21-23(34)24(35)27(37-21)32-15-30-22-25(28-14-29-26(22)32)31-20-8-4-7-17-9-10-18(11-19(17)20)36-13-16-5-2-1-3-6-16/h1-3,5-6,9-11,14-15,20-21,23-24,27,33-35H,4,7-8,12-13H2,(H,28,29,31)
InChIKeyWOEJISQQQWVQMD-UHFFFAOYSA-N
MW503.56 g/mol
LogP2.51
Rot. Bonds7

About 2-(hydroxymethyl)-5-[6-[(7-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]purin-9-yl]oxolane-3,4-diol

2-(hydroxymethyl)-5-[6-[(7-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]purin-9-yl]oxolane-3,4-diol (PubChem CID 14888652) has the molecular formula C27H29N5O5 and a molecular weight of 503.56 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-[6-[(7-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-[6-[(7-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]purin-9-yl]oxolane-3,4-diol
PubChem CID14888652
Molecular FormulaC27H29N5O5
Molecular Weight503.56 g/mol
Exact Mass503.22
IUPAC Name2-(hydroxymethyl)-5-[6-[(7-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]purin-9-yl]oxolane-3,4-diol
SMILESOCC1OC(n2cnc3c(NC4CCCc5ccc(OCc6ccccc6)cc54)ncnc32)C(O)C1O
InChIInChI=1S/C27H29N5O5/c33-12-21-23(34)24(35)27(37-21)32-15-30-22-25(28-14-29-26(22)32)31-20-8-4-7-17-9-10-18(11-19(17)20)36-13-16-5-2-1-3-6-16/h1-3,5-6,9-11,14-15,20-21,23-24,27,33-35H,4,7-8,12-13H2,(H,28,29,31)
InChIKeyWOEJISQQQWVQMD-UHFFFAOYSA-N
XLogP2.51
TPSA134.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S,3S,4R,5R)-2-[hydroxy(phenylmethoxy)methyl]-5-[6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)purin-9-yl]oxolane-3,4-diol
CID 70402133
2-[6-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 14888630
2-(hydroxymethyl)-5-[6-[(2-phenylmethoxycyclohexyl)amino]purin-9-yl]oxolane-3,4-diol
CID 53467406
(2R,3R,4S,5R)-2-[6-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70491646
(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921
2-(hydroxymethyl)-5-[6-(1,2,3,4-tetrahydronaphthalen-2-ylamino)purin-9-yl]oxolane-3,4-diol
CID 14888644
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenoxyanilino)purin-9-yl]oxolane-3,4-diol
CID 101388306
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
(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,3S,4S,5R)-2-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-5-methyloxolane-3,4-diol
CID 123314267

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-[6-[(7-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of 2-(hydroxymethyl)-5-[6-[(7-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]purin-9-yl]oxolane-3,4-diol (CID 14888652) is 2-(hydroxymethyl)-5-[6-[(7-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for 2-(hydroxymethyl)-5-[6-[(7-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for 2-(hydroxymethyl)-5-[6-[(7-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]purin-9-yl]oxolane-3,4-diol is OCC1OC(n2cnc3c(NC4CCCc5ccc(OCc6ccccc6)cc54)ncnc32)C(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-5-[6-[(7-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]purin-9-yl]oxolane-3,4-diol?
The InChIKey is WOEJISQQQWVQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O5/c33-12-21-23(34)24(35)27(37-21)32-15-30-22-25(28-14-29-26(22)32)31-20-8-4-7-17-9-10-18(11-19(17)20)36-13-16-5-2-1-3-6-16/h1-3,5-6,9-11,14-15,20-21,23-24,27,33-35H,4,7-8,12-13H2,(H,28,29,31).
What are the key properties of 2-(hydroxymethyl)-5-[6-[(7-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]purin-9-yl]oxolane-3,4-diol?
2-(hydroxymethyl)-5-[6-[(7-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 503.56 g/mol, XLogP of 2.51, 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-[(7-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 14888652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).