2-(hydroxymethyl)-5-[6-[(2-phenylmethoxycyclohexyl)amino]purin-9-yl]oxolane-3,4-diol

C23H29N5O5 — CID 53467406

IUPAC2-(hydroxymethyl)-5-[6-[(2-phenylmethoxycyclohexyl)amino]purin-9-yl]oxolane-3,4-diol
SMILESOCC1OC(n2cnc3c(NC4CCCCC4OCc4ccccc4)ncnc32)C(O)C1O
InChIInChI=1S/C23H29N5O5/c29-10-17-19(30)20(31)23(33-17)28-13-26-18-21(24-12-25-22(18)28)27-15-8-4-5-9-16(15)32-11-14-6-2-1-3-7-14/h1-3,6-7,12-13,15-17,19-20,23,29-31H,4-5,8-11H2,(H,24,25,27)
InChIKeyJNBXZKKJHPLGEA-UHFFFAOYSA-N
MW455.52 g/mol
LogP1.38
Rot. Bonds7

About 2-(hydroxymethyl)-5-[6-[(2-phenylmethoxycyclohexyl)amino]purin-9-yl]oxolane-3,4-diol

2-(hydroxymethyl)-5-[6-[(2-phenylmethoxycyclohexyl)amino]purin-9-yl]oxolane-3,4-diol (PubChem CID 53467406) has the molecular formula C23H29N5O5 and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-[6-[(2-phenylmethoxycyclohexyl)amino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-[6-[(2-phenylmethoxycyclohexyl)amino]purin-9-yl]oxolane-3,4-diol
PubChem CID53467406
Molecular FormulaC23H29N5O5
Molecular Weight455.52 g/mol
Exact Mass455.22
IUPAC Name2-(hydroxymethyl)-5-[6-[(2-phenylmethoxycyclohexyl)amino]purin-9-yl]oxolane-3,4-diol
SMILESOCC1OC(n2cnc3c(NC4CCCCC4OCc4ccccc4)ncnc32)C(O)C1O
InChIInChI=1S/C23H29N5O5/c29-10-17-19(30)20(31)23(33-17)28-13-26-18-21(24-12-25-22(18)28)27-15-8-4-5-9-16(15)32-11-14-6-2-1-3-7-14/h1-3,6-7,12-13,15-17,19-20,23,29-31H,4-5,8-11H2,(H,24,25,27)
InChIKeyJNBXZKKJHPLGEA-UHFFFAOYSA-N
XLogP1.38
TPSA134.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Related Compounds

(2R,3R,4S,5R)-2-[6-[[(2R)-2-[(4-fluorophenyl)methoxy]cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 58455965
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-[(2-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol
CID 53468049
(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,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921
O-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-[(1S,2S)-2-phenylmethoxycyclopentyl]carbamothioate
CID 10231630
(E)-but-2-ene;ethane;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-methoxycyclopentyl]amino]purin-9-yl]oxolane-3,4-diol;prop-1-ene
CID 143180651
(3R,4S)-2-[2-chloro-6-[[(1S)-2-[(2-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 88893459
2-(hydroxymethyl)-5-[6-[(7-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]purin-9-yl]oxolane-3,4-diol
CID 14888652
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(2R)-2-phenylmethoxycyclopentyl]methyl]purin-9-yl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(2R)-2-[(4-propan-2-ylphenyl)methoxy]cyclopentyl]methyl]purin-9-yl]oxolane-3,4-diol
CID 165062095

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-[6-[(2-phenylmethoxycyclohexyl)amino]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of 2-(hydroxymethyl)-5-[6-[(2-phenylmethoxycyclohexyl)amino]purin-9-yl]oxolane-3,4-diol (CID 53467406) is 2-(hydroxymethyl)-5-[6-[(2-phenylmethoxycyclohexyl)amino]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for 2-(hydroxymethyl)-5-[6-[(2-phenylmethoxycyclohexyl)amino]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for 2-(hydroxymethyl)-5-[6-[(2-phenylmethoxycyclohexyl)amino]purin-9-yl]oxolane-3,4-diol is OCC1OC(n2cnc3c(NC4CCCCC4OCc4ccccc4)ncnc32)C(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-5-[6-[(2-phenylmethoxycyclohexyl)amino]purin-9-yl]oxolane-3,4-diol?
The InChIKey is JNBXZKKJHPLGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O5/c29-10-17-19(30)20(31)23(33-17)28-13-26-18-21(24-12-25-22(18)28)27-15-8-4-5-9-16(15)32-11-14-6-2-1-3-7-14/h1-3,6-7,12-13,15-17,19-20,23,29-31H,4-5,8-11H2,(H,24,25,27).
What are the key properties of 2-(hydroxymethyl)-5-[6-[(2-phenylmethoxycyclohexyl)amino]purin-9-yl]oxolane-3,4-diol?
2-(hydroxymethyl)-5-[6-[(2-phenylmethoxycyclohexyl)amino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 455.52 g/mol, XLogP of 1.38, 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-[(2-phenylmethoxycyclohexyl)amino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 53467406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).