(1S,2S,5S)-3-[(6-aminopurin-9-yl)methyl]-5-methoxycyclopent-3-ene-1,2-diol

C12H15N5O3 — CID 10925049

IUPAC(1S,2S,5S)-3-[(6-aminopurin-9-yl)methyl]-5-methoxycyclopent-3-ene-1,2-diol
SMILESCO[C@H]1C=C(Cn2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H15N5O3/c1-20-7-2-6(9(18)10(7)19)3-17-5-16-8-11(13)14-4-15-12(8)17/h2,4-5,7,9-10,18-19H,3H2,1H3,(H2,13,14,15)/t7-,9-,10+/m0/s1
InChIKeyQQUNNFFJOMPKPQ-UJNFCWOMSA-N
MW277.28 g/mol
LogP-0.91
Rot. Bonds3

About (1S,2S,5S)-3-[(6-aminopurin-9-yl)methyl]-5-methoxycyclopent-3-ene-1,2-diol

(1S,2S,5S)-3-[(6-aminopurin-9-yl)methyl]-5-methoxycyclopent-3-ene-1,2-diol (PubChem CID 10925049) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is (1S,2S,5S)-3-[(6-aminopurin-9-yl)methyl]-5-methoxycyclopent-3-ene-1,2-diol.

Molecular Properties

Compound Name(1S,2S,5S)-3-[(6-aminopurin-9-yl)methyl]-5-methoxycyclopent-3-ene-1,2-diol
PubChem CID10925049
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name(1S,2S,5S)-3-[(6-aminopurin-9-yl)methyl]-5-methoxycyclopent-3-ene-1,2-diol
SMILESCO[C@H]1C=C(Cn2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H15N5O3/c1-20-7-2-6(9(18)10(7)19)3-17-5-16-8-11(13)14-4-15-12(8)17/h2,4-5,7,9-10,18-19H,3H2,1H3,(H2,13,14,15)/t7-,9-,10+/m0/s1
InChIKeyQQUNNFFJOMPKPQ-UJNFCWOMSA-N
XLogP-0.91
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
(2R,5S)-2-(6-aminopurin-9-yl)-5-methoxyoxolane-3,4-diol
CID 67588399
(5R)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
CID 59963007
(2R,3S,4R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 59138443
5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 22677627
9-[(4-methylphenyl)methyl]purin-6-amine
CID 30470362
methyl 4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoate
CID 585243
(1R,2R,3S)-4-(6-aminopurin-9-yl)cyclopent-4-ene-1,2,3-triol
CID 11253697
1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one
CID 62023866
ethyl 4-(6-aminopurin-9-yl)-3-oxobutanoate
CID 63899088
2-methoxyethyl 3-(6-aminopurin-9-yl)-2-hydroxypropanoate
CID 5271673
(6-aminopurin-9-yl)methyl-trifluoroboranuide
CID 63703097

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-3-[(6-aminopurin-9-yl)methyl]-5-methoxycyclopent-3-ene-1,2-diol?
The IUPAC name of (1S,2S,5S)-3-[(6-aminopurin-9-yl)methyl]-5-methoxycyclopent-3-ene-1,2-diol (CID 10925049) is (1S,2S,5S)-3-[(6-aminopurin-9-yl)methyl]-5-methoxycyclopent-3-ene-1,2-diol.
What is the SMILES notation for (1S,2S,5S)-3-[(6-aminopurin-9-yl)methyl]-5-methoxycyclopent-3-ene-1,2-diol?
The canonical SMILES for (1S,2S,5S)-3-[(6-aminopurin-9-yl)methyl]-5-methoxycyclopent-3-ene-1,2-diol is CO[C@H]1C=C(Cn2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2S,5S)-3-[(6-aminopurin-9-yl)methyl]-5-methoxycyclopent-3-ene-1,2-diol?
The InChIKey is QQUNNFFJOMPKPQ-UJNFCWOMSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-20-7-2-6(9(18)10(7)19)3-17-5-16-8-11(13)14-4-15-12(8)17/h2,4-5,7,9-10,18-19H,3H2,1H3,(H2,13,14,15)/t7-,9-,10+/m0/s1.
What are the key properties of (1S,2S,5S)-3-[(6-aminopurin-9-yl)methyl]-5-methoxycyclopent-3-ene-1,2-diol?
(1S,2S,5S)-3-[(6-aminopurin-9-yl)methyl]-5-methoxycyclopent-3-ene-1,2-diol has a molecular weight of 277.28 g/mol, XLogP of -0.91, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-3-[(6-aminopurin-9-yl)methyl]-5-methoxycyclopent-3-ene-1,2-diol is sourced from PubChem (CID 10925049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).