(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-[(2-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol

C23H29N5O5 — CID 53468049

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-[(2-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol
SMILESCc1ccccc1CO[C@@H]1CCC[C@H]1Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H29N5O5/c1-13-5-2-3-6-14(13)10-32-16-8-4-7-15(16)27-21-18-22(25-11-24-21)28(12-26-18)23-20(31)19(30)17(9-29)33-23/h2-3,5-6,11-12,15-17,19-20,23,29-31H,4,7-10H2,1H3,(H,24,25,27)/t15-,16-,17-,19-,20-,23-/m1/s1
InChIKeyFWRDMMCMCWVHLP-PAXAQNQPSA-N
MW455.52 g/mol
LogP1.30
Rot. Bonds7

About (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-[(2-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-[(2-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol (PubChem CID 53468049) has the molecular formula C23H29N5O5 and a molecular weight of 455.52 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-[(2-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-[(2-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol
PubChem CID53468049
Molecular FormulaC23H29N5O5
Molecular Weight455.52 g/mol
Exact Mass455.22
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-[(2-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol
SMILESCc1ccccc1CO[C@@H]1CCC[C@H]1Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H29N5O5/c1-13-5-2-3-6-14(13)10-32-16-8-4-7-15(16)27-21-18-22(25-11-24-21)28(12-26-18)23-20(31)19(30)17(9-29)33-23/h2-3,5-6,11-12,15-17,19-20,23,29-31H,4,7-10H2,1H3,(H,24,25,27)/t15-,16-,17-,19-,20-,23-/m1/s1
InChIKeyFWRDMMCMCWVHLP-PAXAQNQPSA-N
XLogP1.30
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 ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-[(2-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol with MolForge

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Related Compounds

(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-[(2-phenylmethoxycyclohexyl)amino]purin-9-yl]oxolane-3,4-diol
CID 53467406
(2R,3R,4S,5R)-2-[6-[[(2R)-2-[(4-fluorophenyl)methoxy]cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 58455965
(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
(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
(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921
(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
(2R,5R)-2-[6-[(3-hydroxycyclopentyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57054435
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399428
(2S,3S,4R,5R)-2-(chloromethyl)-5-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolane-3,4-diol
CID 16656271

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-[(2-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (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) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-[(2-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-[(2-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-[(2-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol is Cc1ccccc1CO[C@@H]1CCC[C@H]1Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-[(2-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol?
The InChIKey is FWRDMMCMCWVHLP-PAXAQNQPSA-N. The full InChI is InChI=1S/C23H29N5O5/c1-13-5-2-3-6-14(13)10-32-16-8-4-7-15(16)27-21-18-22(25-11-24-21)28(12-26-18)23-20(31)19(30)17(9-29)33-23/h2-3,5-6,11-12,15-17,19-20,23,29-31H,4,7-10H2,1H3,(H,24,25,27)/t15-,16-,17-,19-,20-,23-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-[(2-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-[(2-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 455.52 g/mol, XLogP of 1.30, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-[(2-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 53468049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).