(1R,2S,3R,7R,7aR)-3-(6-aminopurin-9-yl)-2,3,5,6,7,7a-hexahydro-1H-indene-1,2,7-triol

C14H17N5O3 — CID 170342623

IUPAC(1R,2S,3R,7R,7aR)-3-(6-aminopurin-9-yl)-2,3,5,6,7,7a-hexahydro-1H-indene-1,2,7-triol
SMILESNc1ncnc2c1ncn2[C@@H]1C2=CCC[C@@H](O)[C@@H]2[C@@H](O)[C@H]1O
InChIInChI=1S/C14H17N5O3/c15-13-9-14(17-4-16-13)19(5-18-9)10-6-2-1-3-7(20)8(6)11(21)12(10)22/h2,4-5,7-8,10-12,20-22H,1,3H2,(H2,15,16,17)/t7-,8-,10-,11-,12+/m1/s1
InChIKeyGKDHKNGHUVMHGY-WOTQDWCVSA-N
MW303.32 g/mol
LogP-0.62
Rot. Bonds1

About (1R,2S,3R,7R,7aR)-3-(6-aminopurin-9-yl)-2,3,5,6,7,7a-hexahydro-1H-indene-1,2,7-triol

(1R,2S,3R,7R,7aR)-3-(6-aminopurin-9-yl)-2,3,5,6,7,7a-hexahydro-1H-indene-1,2,7-triol (PubChem CID 170342623) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is (1R,2S,3R,7R,7aR)-3-(6-aminopurin-9-yl)-2,3,5,6,7,7a-hexahydro-1H-indene-1,2,7-triol.

Molecular Properties

Compound Name(1R,2S,3R,7R,7aR)-3-(6-aminopurin-9-yl)-2,3,5,6,7,7a-hexahydro-1H-indene-1,2,7-triol
PubChem CID170342623
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Name(1R,2S,3R,7R,7aR)-3-(6-aminopurin-9-yl)-2,3,5,6,7,7a-hexahydro-1H-indene-1,2,7-triol
SMILESNc1ncnc2c1ncn2[C@@H]1C2=CCC[C@@H](O)[C@@H]2[C@@H](O)[C@H]1O
InChIInChI=1S/C14H17N5O3/c15-13-9-14(17-4-16-13)19(5-18-9)10-6-2-1-3-7(20)8(6)11(21)12(10)22/h2,4-5,7-8,10-12,20-22H,1,3H2,(H2,15,16,17)/t7-,8-,10-,11-,12+/m1/s1
InChIKeyGKDHKNGHUVMHGY-WOTQDWCVSA-N
XLogP-0.62
TPSA130.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,3R,7R,7aR)-3-(6-aminopurin-9-yl)-2,3,5,6,7,7a-hexahydro-1H-indene-1,2,7-triol with MolForge

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Launch Full Analysis

Related Compounds

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CID 19047346
9-cyclopent-2-en-1-ylpurin-6-amine
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(1S,2R,5S)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)-4-iodocyclopent-3-ene-1,2-diol
CID 53318848
[(1R,2S)-2-(6-aminopurin-9-yl)cyclobutyl]methanol
CID 15332075
trans-(2S,5R)-3-(6-aminopurin-9-yl)-2-fluoro-5-(hydroxymethyl)-4-methylidenecyclopentan-1-ol
CID 121320951
(1R,2R,3R,5R)-3-(6-aminopurin-9-yl)-2-fluoro-5-(hydroxymethyl)-4-methylidenecyclopentan-1-ol
CID 52920495
(3R,4R,6R)-6-(6-aminopurin-9-yl)-5-oxaspiro[3.4]octane-3,7,8-triol
CID 174023989
3-(6-aminopurin-9-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;dihydrochloride
CID 23209333
(1S,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxylic acid
CID 23241675
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CID 23358719
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CID 57098352

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,7R,7aR)-3-(6-aminopurin-9-yl)-2,3,5,6,7,7a-hexahydro-1H-indene-1,2,7-triol?
The IUPAC name of (1R,2S,3R,7R,7aR)-3-(6-aminopurin-9-yl)-2,3,5,6,7,7a-hexahydro-1H-indene-1,2,7-triol (CID 170342623) is (1R,2S,3R,7R,7aR)-3-(6-aminopurin-9-yl)-2,3,5,6,7,7a-hexahydro-1H-indene-1,2,7-triol.
What is the SMILES notation for (1R,2S,3R,7R,7aR)-3-(6-aminopurin-9-yl)-2,3,5,6,7,7a-hexahydro-1H-indene-1,2,7-triol?
The canonical SMILES for (1R,2S,3R,7R,7aR)-3-(6-aminopurin-9-yl)-2,3,5,6,7,7a-hexahydro-1H-indene-1,2,7-triol is Nc1ncnc2c1ncn2[C@@H]1C2=CCC[C@@H](O)[C@@H]2[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3R,7R,7aR)-3-(6-aminopurin-9-yl)-2,3,5,6,7,7a-hexahydro-1H-indene-1,2,7-triol?
The InChIKey is GKDHKNGHUVMHGY-WOTQDWCVSA-N. The full InChI is InChI=1S/C14H17N5O3/c15-13-9-14(17-4-16-13)19(5-18-9)10-6-2-1-3-7(20)8(6)11(21)12(10)22/h2,4-5,7-8,10-12,20-22H,1,3H2,(H2,15,16,17)/t7-,8-,10-,11-,12+/m1/s1.
What are the key properties of (1R,2S,3R,7R,7aR)-3-(6-aminopurin-9-yl)-2,3,5,6,7,7a-hexahydro-1H-indene-1,2,7-triol?
(1R,2S,3R,7R,7aR)-3-(6-aminopurin-9-yl)-2,3,5,6,7,7a-hexahydro-1H-indene-1,2,7-triol has a molecular weight of 303.32 g/mol, XLogP of -0.62, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,7R,7aR)-3-(6-aminopurin-9-yl)-2,3,5,6,7,7a-hexahydro-1H-indene-1,2,7-triol is sourced from PubChem (CID 170342623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).