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

C32H45ClN10O10 — CID 161397858

IUPAC(2R,3R,4S,5R)-2-[2-chloro-6-[[1-(hydroxymethyl)cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[1-(hydroxymethyl)cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NC4(CO)CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.OC[C@H]1O[C@@H](n2cnc3c(NC4(CO)CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H22ClN5O5.C16H23N5O5/c17-15-19-12(21-16(6-24)3-1-2-4-16)9-13(20-15)22(7-18-9)14-11(26)10(25)8(5-23)27-14;22-5-9-11(24)12(25)15(26-9)21-8-19-10-13(17-7-18-14(10)21)20-16(6-23)3-1-2-4-16/h7-8,10-11,14,23-26H,1-6H2,(H,19,20,21);7-9,11-12,15,22-25H,1-6H2,(H,17,18,20)/t8-,10-,11-,14-;9-,11-,12-,15-/m11/s1
InChIKeyVTVOKKZDTOBXAT-TUTTWYNISA-N
MW765.23 g/mol
LogP-1.04
Rot. Bonds10

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

(2R,3R,4S,5R)-2-[2-chloro-6-[[1-(hydroxymethyl)cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[1-(hydroxymethyl)cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol (PubChem CID 161397858) has the molecular formula C32H45ClN10O10 and a molecular weight of 765.23 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[2-chloro-6-[[1-(hydroxymethyl)cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[1-(hydroxymethyl)cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[2-chloro-6-[[1-(hydroxymethyl)cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[1-(hydroxymethyl)cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol
PubChem CID161397858
Molecular FormulaC32H45ClN10O10
Molecular Weight765.23 g/mol
Exact Mass764.30
IUPAC Name(2R,3R,4S,5R)-2-[2-chloro-6-[[1-(hydroxymethyl)cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[1-(hydroxymethyl)cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NC4(CO)CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.OC[C@H]1O[C@@H](n2cnc3c(NC4(CO)CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H22ClN5O5.C16H23N5O5/c17-15-19-12(21-16(6-24)3-1-2-4-16)9-13(20-15)22(7-18-9)14-11(26)10(25)8(5-23)27-14;22-5-9-11(24)12(25)15(26-9)21-8-19-10-13(17-7-18-14(10)21)20-16(6-23)3-1-2-4-16/h7-8,10-11,14,23-26H,1-6H2,(H,19,20,21);7-9,11-12,15,22-25H,1-6H2,(H,17,18,20)/t8-,10-,11-,14-;9-,11-,12-,15-/m11/s1
InChIKeyVTVOKKZDTOBXAT-TUTTWYNISA-N
XLogP-1.04
TPSA291.56 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.23
LogP ≤ 5-1.04
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

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

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Related Compounds

(2S,3S,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604903
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1547
(2R,5R)-2-(hydroxymethyl)-5-[6-[(1-hydroxy-2-methylcyclopentyl)amino]purin-9-yl]oxolane-3,4-diol
CID 57120091
(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
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(1-phenylcyclopropyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 15611191
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(3R,4S,5R)-2-[6-(cyclopropylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874713
actinium;(2R,3R,4S,5R)-2-(2,6-dichloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59060553
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
(2R,3R,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 12810918
(3R,4S,5R)-2-[6-[(3,5-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877127

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[2-chloro-6-[[1-(hydroxymethyl)cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[1-(hydroxymethyl)cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[2-chloro-6-[[1-(hydroxymethyl)cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[1-(hydroxymethyl)cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol (CID 161397858) is (2R,3R,4S,5R)-2-[2-chloro-6-[[1-(hydroxymethyl)cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[1-(hydroxymethyl)cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[2-chloro-6-[[1-(hydroxymethyl)cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[1-(hydroxymethyl)cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[2-chloro-6-[[1-(hydroxymethyl)cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[1-(hydroxymethyl)cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(NC4(CO)CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.OC[C@H]1O[C@@H](n2cnc3c(NC4(CO)CCCC4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[2-chloro-6-[[1-(hydroxymethyl)cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[1-(hydroxymethyl)cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol?
The InChIKey is VTVOKKZDTOBXAT-TUTTWYNISA-N. The full InChI is InChI=1S/C16H22ClN5O5.C16H23N5O5/c17-15-19-12(21-16(6-24)3-1-2-4-16)9-13(20-15)22(7-18-9)14-11(26)10(25)8(5-23)27-14;22-5-9-11(24)12(25)15(26-9)21-8-19-10-13(17-7-18-14(10)21)20-16(6-23)3-1-2-4-16/h7-8,10-11,14,23-26H,1-6H2,(H,19,20,21);7-9,11-12,15,22-25H,1-6H2,(H,17,18,20)/t8-,10-,11-,14-;9-,11-,12-,15-/m11/s1.
What are the key properties of (2R,3R,4S,5R)-2-[2-chloro-6-[[1-(hydroxymethyl)cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[1-(hydroxymethyl)cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[2-chloro-6-[[1-(hydroxymethyl)cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[1-(hydroxymethyl)cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 765.23 g/mol, XLogP of -1.04, 10 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[2-chloro-6-[[1-(hydroxymethyl)cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[1-(hydroxymethyl)cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 161397858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).