(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-5-(hydroxymethyl)oxolane-3,4-diol

C17H21N5O4 — CID 70017410

IUPAC(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2[C@]1([C@@H]2C[C@@H]3C=C[C@H]2C3)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H21N5O4/c18-15-12-16(20-6-19-15)22(7-21-12)17(10-4-8-1-2-9(10)3-8)14(25)13(24)11(5-23)26-17/h1-2,6-11,13-14,23-25H,3-5H2,(H2,18,19,20)/t8-,9+,10-,11-,13-,14-,17-/m1/s1
InChIKeyFBBZFZJCTLLJMO-LZABMDAUSA-N
MW359.39 g/mol
LogP-0.61
Rot. Bonds3

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 70017410) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID70017410
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2[C@]1([C@@H]2C[C@@H]3C=C[C@H]2C3)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H21N5O4/c18-15-12-16(20-6-19-15)22(7-21-12)17(10-4-8-1-2-9(10)3-8)14(25)13(24)11(5-23)26-17/h1-2,6-11,13-14,23-25H,3-5H2,(H2,18,19,20)/t8-,9+,10-,11-,13-,14-,17-/m1/s1
InChIKeyFBBZFZJCTLLJMO-LZABMDAUSA-N
XLogP-0.61
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4R,5R)-2-[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxane-3,4,5-triol
CID 139896147
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67336809
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 126731683
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70499588
(2R,3R,4S,5R)-2-(1-adamantyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 68586747
(2R,3R,4S,5R)-2-(2-aminoprop-2-enyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67537410
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-5-cyclohexyl-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 140975492
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-chloromethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154422167
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 68646354
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(3-methylbutyl)oxolane-3,4-diol
CID 67124950
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[tert-butyl(dimethyl)silyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67570457
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-cyclopentyloxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 69298327

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 70017410) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc2c1ncn2[C@]1([C@@H]2C[C@@H]3C=C[C@H]2C3)O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is FBBZFZJCTLLJMO-LZABMDAUSA-N. The full InChI is InChI=1S/C17H21N5O4/c18-15-12-16(20-6-19-15)22(7-21-12)17(10-4-8-1-2-9(10)3-8)14(25)13(24)11(5-23)26-17/h1-2,6-11,13-14,23-25H,3-5H2,(H2,18,19,20)/t8-,9+,10-,11-,13-,14-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 359.39 g/mol, XLogP of -0.61, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 70017410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).