cis-(3S,5R)-3-amino-5-[2-chloro-6-(pyrrolidin-3-ylamino)purin-9-yl]cyclopentane-1,2-diol

C14H20ClN7O2 — CID 143641677

IUPACcis-(3S,5R)-3-amino-5-[2-chloro-6-(pyrrolidin-3-ylamino)purin-9-yl]cyclopentane-1,2-diol
SMILESN[C@H]1C[C@@H](n2cnc3c(NC4CCNC4)nc(Cl)nc32)C(O)C1O
InChIInChI=1S/C14H20ClN7O2/c15-14-20-12(19-6-1-2-17-4-6)9-13(21-14)22(5-18-9)8-3-7(16)10(23)11(8)24/h5-8,10-11,17,23-24H,1-4,16H2,(H,19,20,21)/t6?,7-,8+,10?,11?/m0/s1
InChIKeyZUQCNCHXFBAESO-AQWMECTOSA-N
MW353.81 g/mol
LogP-0.75
Rot. Bonds3

About cis-(3S,5R)-3-amino-5-[2-chloro-6-(pyrrolidin-3-ylamino)purin-9-yl]cyclopentane-1,2-diol

cis-(3S,5R)-3-amino-5-[2-chloro-6-(pyrrolidin-3-ylamino)purin-9-yl]cyclopentane-1,2-diol (PubChem CID 143641677) has the molecular formula C14H20ClN7O2 and a molecular weight of 353.81 g/mol. Its IUPAC name is cis-(3S,5R)-3-amino-5-[2-chloro-6-(pyrrolidin-3-ylamino)purin-9-yl]cyclopentane-1,2-diol.

Molecular Properties

Compound Namecis-(3S,5R)-3-amino-5-[2-chloro-6-(pyrrolidin-3-ylamino)purin-9-yl]cyclopentane-1,2-diol
PubChem CID143641677
Molecular FormulaC14H20ClN7O2
Molecular Weight353.81 g/mol
Exact Mass353.14
IUPAC Namecis-(3S,5R)-3-amino-5-[2-chloro-6-(pyrrolidin-3-ylamino)purin-9-yl]cyclopentane-1,2-diol
SMILESN[C@H]1C[C@@H](n2cnc3c(NC4CCNC4)nc(Cl)nc32)C(O)C1O
InChIInChI=1S/C14H20ClN7O2/c15-14-20-12(19-6-1-2-17-4-6)9-13(21-14)22(5-18-9)8-3-7(16)10(23)11(8)24/h5-8,10-11,17,23-24H,1-4,16H2,(H,19,20,21)/t6?,7-,8+,10?,11?/m0/s1
InChIKeyZUQCNCHXFBAESO-AQWMECTOSA-N
XLogP-0.75
TPSA134.14 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 5-0.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

3-(hydroxymethyl)-5-[6-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol;dihydrochloride
CID 70340122
(1R,2R,3R,5R)-3-amino-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]cyclopentane-1,2-diol;dihydrochloride
CID 87088530
benzyl N-[(1S,2R,3S,4R)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]carbamate
CID 86643999
cis-(1S,3R)-3-[2-chloro-6-(dicyclopropylmethylamino)purin-9-yl]-5-methylcyclopentane-1,2-diol
CID 166570779
1,3-bis[4-[[2-chloro-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-6-yl]amino]cyclohexyl]urea
CID 59418919
(1R,2S,3R,5S)-3-[2-chloro-6-[[4-[[4-[[4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]purin-9-yl]-5-[4-(hydroxymethyl)triazol-2-yl]cyclopentane-1,2-diol
CID 59418920
1,3-bis[4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]cyclohexyl]urea
CID 24877819
(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
(2S,3R,4S,5R)-2-[2-chloro-6-(cyclohexylamino)purin-9-yl]-5-methylthiolane-3,4-diol
CID 46238303
(2R,3R,4S,5R)-2-[2-chloro-6-(cyclohexylamino)purin-9-yl]-5-methyloxolane-3,4-diol
CID 123459767
1-N,4-N-bis[2-chloro-9-(oxan-2-yl)purin-6-yl]cyclohexane-1,4-diamine
CID 59343091

Frequently Asked Questions

What is the IUPAC name of cis-(3S,5R)-3-amino-5-[2-chloro-6-(pyrrolidin-3-ylamino)purin-9-yl]cyclopentane-1,2-diol?
The IUPAC name of cis-(3S,5R)-3-amino-5-[2-chloro-6-(pyrrolidin-3-ylamino)purin-9-yl]cyclopentane-1,2-diol (CID 143641677) is cis-(3S,5R)-3-amino-5-[2-chloro-6-(pyrrolidin-3-ylamino)purin-9-yl]cyclopentane-1,2-diol.
What is the SMILES notation for cis-(3S,5R)-3-amino-5-[2-chloro-6-(pyrrolidin-3-ylamino)purin-9-yl]cyclopentane-1,2-diol?
The canonical SMILES for cis-(3S,5R)-3-amino-5-[2-chloro-6-(pyrrolidin-3-ylamino)purin-9-yl]cyclopentane-1,2-diol is N[C@H]1C[C@@H](n2cnc3c(NC4CCNC4)nc(Cl)nc32)C(O)C1O.
What is the InChIKey of cis-(3S,5R)-3-amino-5-[2-chloro-6-(pyrrolidin-3-ylamino)purin-9-yl]cyclopentane-1,2-diol?
The InChIKey is ZUQCNCHXFBAESO-AQWMECTOSA-N. The full InChI is InChI=1S/C14H20ClN7O2/c15-14-20-12(19-6-1-2-17-4-6)9-13(21-14)22(5-18-9)8-3-7(16)10(23)11(8)24/h5-8,10-11,17,23-24H,1-4,16H2,(H,19,20,21)/t6?,7-,8+,10?,11?/m0/s1.
What are the key properties of cis-(3S,5R)-3-amino-5-[2-chloro-6-(pyrrolidin-3-ylamino)purin-9-yl]cyclopentane-1,2-diol?
cis-(3S,5R)-3-amino-5-[2-chloro-6-(pyrrolidin-3-ylamino)purin-9-yl]cyclopentane-1,2-diol has a molecular weight of 353.81 g/mol, XLogP of -0.75, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,5R)-3-amino-5-[2-chloro-6-(pyrrolidin-3-ylamino)purin-9-yl]cyclopentane-1,2-diol is sourced from PubChem (CID 143641677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).