(1R,2R,3R,5R)-3-[6-(dimethylamino)purin-9-yl]cycloheptane-1,2,5-triol

C14H21N5O3 — CID 10566661

IUPAC(1R,2R,3R,5R)-3-[6-(dimethylamino)purin-9-yl]cycloheptane-1,2,5-triol
SMILESCN(C)c1ncnc2c1ncn2[C@@H]1C[C@H](O)CC[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H21N5O3/c1-18(2)13-11-14(16-6-15-13)19(7-17-11)9-5-8(20)3-4-10(21)12(9)22/h6-10,12,20-22H,3-5H2,1-2H3/t8-,9-,10-,12-/m1/s1
InChIKeyCRJDBHROTWOEEH-DNRKLUKYSA-N
MW307.35 g/mol
LogP-0.30
Rot. Bonds2

About (1R,2R,3R,5R)-3-[6-(dimethylamino)purin-9-yl]cycloheptane-1,2,5-triol

(1R,2R,3R,5R)-3-[6-(dimethylamino)purin-9-yl]cycloheptane-1,2,5-triol (PubChem CID 10566661) has the molecular formula C14H21N5O3 and a molecular weight of 307.35 g/mol. Its IUPAC name is (1R,2R,3R,5R)-3-[6-(dimethylamino)purin-9-yl]cycloheptane-1,2,5-triol.

Molecular Properties

Compound Name(1R,2R,3R,5R)-3-[6-(dimethylamino)purin-9-yl]cycloheptane-1,2,5-triol
PubChem CID10566661
Molecular FormulaC14H21N5O3
Molecular Weight307.35 g/mol
Exact Mass307.16
IUPAC Name(1R,2R,3R,5R)-3-[6-(dimethylamino)purin-9-yl]cycloheptane-1,2,5-triol
SMILESCN(C)c1ncnc2c1ncn2[C@@H]1C[C@H](O)CC[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H21N5O3/c1-18(2)13-11-14(16-6-15-13)19(7-17-11)9-5-8(20)3-4-10(21)12(9)22/h6-10,12,20-22H,3-5H2,1-2H3/t8-,9-,10-,12-/m1/s1
InChIKeyCRJDBHROTWOEEH-DNRKLUKYSA-N
XLogP-0.30
TPSA107.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1R,2R,3R,5R)-3-[6-(dimethylamino)purin-9-yl]cycloheptane-1,2,5-triol with MolForge

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Related Compounds

9-[(1R)-cyclohex-2-en-1-yl]-N,N-dimethylpurin-6-amine
CID 124606574
(2R,3S)-5-[6-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 67241978
(1R,2S,3S)-3-(6-aminopurin-9-yl)cyclopentane-1,2-diol;hydrochloride
CID 67400783
(2R,3S,5R)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90084187
[(2S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-methyloxolan-2-yl]methanol
CID 170064725
N-[(1R,2S,3S,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]pyridine-2-carboxamide
CID 110157612
(2S)-2-amino-N-[(1S,2R,3S)-3-[6-(dimethylamino)purin-9-yl]-2-hydroxycyclohexyl]-N-(4-methoxyphenyl)propanamide
CID 90673299
(2R,3R,4S,5S)-4-(dimethylamino)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol
CID 102504508
CID 90086114
CID 90086114
2-amino-N-[(1R,2R,3R,5S)-3-[6-(dimethylamino)purin-9-yl]-2-hydroxy-5-(hydroxymethyl)cyclopentyl]-3-(4-methoxyphenyl)propanamide
CID 56672525
(2R,3S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 144683634
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[2-methoxypropyl(methyl)amino]purin-9-yl]cyclopentane-1,2-diol
CID 166350710

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,5R)-3-[6-(dimethylamino)purin-9-yl]cycloheptane-1,2,5-triol?
The IUPAC name of (1R,2R,3R,5R)-3-[6-(dimethylamino)purin-9-yl]cycloheptane-1,2,5-triol (CID 10566661) is (1R,2R,3R,5R)-3-[6-(dimethylamino)purin-9-yl]cycloheptane-1,2,5-triol.
What is the SMILES notation for (1R,2R,3R,5R)-3-[6-(dimethylamino)purin-9-yl]cycloheptane-1,2,5-triol?
The canonical SMILES for (1R,2R,3R,5R)-3-[6-(dimethylamino)purin-9-yl]cycloheptane-1,2,5-triol is CN(C)c1ncnc2c1ncn2[C@@H]1C[C@H](O)CC[C@@H](O)[C@@H]1O.
What is the InChIKey of (1R,2R,3R,5R)-3-[6-(dimethylamino)purin-9-yl]cycloheptane-1,2,5-triol?
The InChIKey is CRJDBHROTWOEEH-DNRKLUKYSA-N. The full InChI is InChI=1S/C14H21N5O3/c1-18(2)13-11-14(16-6-15-13)19(7-17-11)9-5-8(20)3-4-10(21)12(9)22/h6-10,12,20-22H,3-5H2,1-2H3/t8-,9-,10-,12-/m1/s1.
What are the key properties of (1R,2R,3R,5R)-3-[6-(dimethylamino)purin-9-yl]cycloheptane-1,2,5-triol?
(1R,2R,3R,5R)-3-[6-(dimethylamino)purin-9-yl]cycloheptane-1,2,5-triol has a molecular weight of 307.35 g/mol, XLogP of -0.30, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,5R)-3-[6-(dimethylamino)purin-9-yl]cycloheptane-1,2,5-triol is sourced from PubChem (CID 10566661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).