[(2S,6S)-2-(6-imino-7H-purin-1-yl)-3,6-dihydro-2H-pyran-6-yl]methanol

C11H13N5O2 — CID 135856465

IUPAC[(2S,6S)-2-(6-imino-7H-purin-1-yl)-3,6-dihydro-2H-pyran-6-yl]methanol
SMILES[H]/N=c1\c2[nH]cnc2ncn1[C@@H]1CC=C[C@@H](CO)O1
InChIInChI=1S/C11H13N5O2/c12-10-9-11(14-5-13-9)15-6-16(10)8-3-1-2-7(4-17)18-8/h1-2,5-8,12,17H,3-4H2,(H,13,14)/b12-10+/t7-,8-/m0/s1
InChIKeyMKSSYFNIJMLTMJ-JOFOEMQUSA-N
MW247.26 g/mol
LogP0.07
Rot. Bonds2

About [(2S,6S)-2-(6-imino-7H-purin-1-yl)-3,6-dihydro-2H-pyran-6-yl]methanol

[(2S,6S)-2-(6-imino-7H-purin-1-yl)-3,6-dihydro-2H-pyran-6-yl]methanol (PubChem CID 135856465) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is [(2S,6S)-2-(6-imino-7H-purin-1-yl)-3,6-dihydro-2H-pyran-6-yl]methanol.

Molecular Properties

Compound Name[(2S,6S)-2-(6-imino-7H-purin-1-yl)-3,6-dihydro-2H-pyran-6-yl]methanol
PubChem CID135856465
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name[(2S,6S)-2-(6-imino-7H-purin-1-yl)-3,6-dihydro-2H-pyran-6-yl]methanol
SMILES[H]/N=c1\c2[nH]cnc2ncn1[C@@H]1CC=C[C@@H](CO)O1
InChIInChI=1S/C11H13N5O2/c12-10-9-11(14-5-13-9)15-6-16(10)8-3-1-2-7(4-17)18-8/h1-2,5-8,12,17H,3-4H2,(H,13,14)/b12-10+/t7-,8-/m0/s1
InChIKeyMKSSYFNIJMLTMJ-JOFOEMQUSA-N
XLogP0.07
TPSA99.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5R)-4-fluoro-5-(2-methyl-2,3-dihydropurin-9-yl)-2,5-dihydrofuran-2-yl]methanol
CID 58492863
2-amino-9-[3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-3H-purine-6-thione
CID 4437436
[(2S,5R)-4-fluoro-5-(2-methyl-3,6-dihydro-2H-purin-6-id-9-yl)-2,5-dihydrofuran-2-yl]methanol;yttrium
CID 58492862
2-[1-[(6-imino-7H-purin-1-yl)methyl]cyclohexa-2,4-dien-1-yl]oxyethanol
CID 136454043
2-[cyclohexen-1-yl-(6-imino-7H-purin-1-yl)methoxy]ethanol
CID 136454044
1-[2-Cyclopenta-2,4-dien-1-ylidene-1-(1-cyclopenta-2,4-dien-1-ylidene-3-hydroxypropan-2-yl)oxyethyl]-5-(ethenylamino)imidazole-4-carboximidamide
CID 136633486
9-[5-(Hydroxymethyl)-2,5-dihydrofuran-2-yl]-1,7-dihydropurin-9-ium-6-one
CID 143388479
2-amino-6-(cyclopropylamino)-9-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-3H-purin-6-ol
CID 175693565
[(2S,5R)-5-[2-amino-6-(cyclopropylamino)-3,6-dihydropurin-9-yl]-2,5-dihydrofuran-2-yl]methanol
CID 9857177
2-amino-9-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-3H-purine-6-thione
CID 21157567
[(2S,5R)-5-(2,6-diamino-3,6-dihydropurin-9-yl)-2,5-dihydrofuran-2-yl]methanol
CID 101621529
(2R,3S)-1-(6-imino-7H-purin-3-yl)pent-4-ene-2,3-diol
CID 135759448

Frequently Asked Questions

What is the IUPAC name of [(2S,6S)-2-(6-imino-7H-purin-1-yl)-3,6-dihydro-2H-pyran-6-yl]methanol?
The IUPAC name of [(2S,6S)-2-(6-imino-7H-purin-1-yl)-3,6-dihydro-2H-pyran-6-yl]methanol (CID 135856465) is [(2S,6S)-2-(6-imino-7H-purin-1-yl)-3,6-dihydro-2H-pyran-6-yl]methanol.
What is the SMILES notation for [(2S,6S)-2-(6-imino-7H-purin-1-yl)-3,6-dihydro-2H-pyran-6-yl]methanol?
The canonical SMILES for [(2S,6S)-2-(6-imino-7H-purin-1-yl)-3,6-dihydro-2H-pyran-6-yl]methanol is [H]/N=c1\c2[nH]cnc2ncn1[C@@H]1CC=C[C@@H](CO)O1.
What is the InChIKey of [(2S,6S)-2-(6-imino-7H-purin-1-yl)-3,6-dihydro-2H-pyran-6-yl]methanol?
The InChIKey is MKSSYFNIJMLTMJ-JOFOEMQUSA-N. The full InChI is InChI=1S/C11H13N5O2/c12-10-9-11(14-5-13-9)15-6-16(10)8-3-1-2-7(4-17)18-8/h1-2,5-8,12,17H,3-4H2,(H,13,14)/b12-10+/t7-,8-/m0/s1.
What are the key properties of [(2S,6S)-2-(6-imino-7H-purin-1-yl)-3,6-dihydro-2H-pyran-6-yl]methanol?
[(2S,6S)-2-(6-imino-7H-purin-1-yl)-3,6-dihydro-2H-pyran-6-yl]methanol has a molecular weight of 247.26 g/mol, XLogP of 0.07, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6S)-2-(6-imino-7H-purin-1-yl)-3,6-dihydro-2H-pyran-6-yl]methanol is sourced from PubChem (CID 135856465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).