(2R,3S)-2-(hydroxymethyl)-5-(8-methyl-7H-purin-1-ium-1-yl)oxolan-3-ol

C11H15N4O3+ — CID 90927662

IUPAC(2R,3S)-2-(hydroxymethyl)-5-(8-methyl-7H-purin-1-ium-1-yl)oxolan-3-ol
SMILESCc1nc2nc[n+](C3C[C@H](O)[C@@H](CO)O3)cc2[nH]1
InChIInChI=1S/C11H14N4O3/c1-6-13-7-3-15(5-12-11(7)14-6)10-2-8(17)9(4-16)18-10/h3,5,8-10,16-17H,2,4H2,1H3/p+1/t8-,9+,10?/m0/s1
InChIKeyNMGJKSCKCMYPSB-QIIDTADFSA-O
MW251.27 g/mol
LogP-0.81
Rot. Bonds2

About (2R,3S)-2-(hydroxymethyl)-5-(8-methyl-7H-purin-1-ium-1-yl)oxolan-3-ol

(2R,3S)-2-(hydroxymethyl)-5-(8-methyl-7H-purin-1-ium-1-yl)oxolan-3-ol (PubChem CID 90927662) has the molecular formula C11H15N4O3+ and a molecular weight of 251.27 g/mol. Its IUPAC name is (2R,3S)-2-(hydroxymethyl)-5-(8-methyl-7H-purin-1-ium-1-yl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S)-2-(hydroxymethyl)-5-(8-methyl-7H-purin-1-ium-1-yl)oxolan-3-ol
PubChem CID90927662
Molecular FormulaC11H15N4O3+
Molecular Weight251.27 g/mol
Exact Mass251.11
IUPAC Name(2R,3S)-2-(hydroxymethyl)-5-(8-methyl-7H-purin-1-ium-1-yl)oxolan-3-ol
SMILESCc1nc2nc[n+](C3C[C@H](O)[C@@H](CO)O3)cc2[nH]1
InChIInChI=1S/C11H14N4O3/c1-6-13-7-3-15(5-12-11(7)14-6)10-2-8(17)9(4-16)18-10/h3,5,8-10,16-17H,2,4H2,1H3/p+1/t8-,9+,10?/m0/s1
InChIKeyNMGJKSCKCMYPSB-QIIDTADFSA-O
XLogP-0.81
TPSA95.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-5-[8-chloro-2-(dimethylamino)-7H-purin-1-ium-1-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 90895984
(2R,3S)-5-[2-fluoro-8-(methylamino)-7H-purin-1-ium-1-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 91598636
(2R,3S)-5-(8-chloro-2-methoxy-7H-purin-1-ium-1-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 91027671
6-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,7-dione
CID 70990810
4-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3H-pteridin-2-one
CID 67727609
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylidenepyrimidin-1-ium-2,4-dione
CID 102431465
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 135516628
(3S,5R)-6-(hydroxymethyl)oxane-2,3,5-triol
CID 154684690
(3R,6S)-6-(hydroxymethyl)oxane-2,3,5-triol
CID 155780384
(2R,3S,5S,6R)-6-(hydroxymethyl)oxane-2,3,5-triol
CID 27556866
(2R,3R,5R,6R)-6-(hydroxymethyl)oxane-2,3,5-triol
CID 67701993
(2S,3R,5R)-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 59795765

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(hydroxymethyl)-5-(8-methyl-7H-purin-1-ium-1-yl)oxolan-3-ol?
The IUPAC name of (2R,3S)-2-(hydroxymethyl)-5-(8-methyl-7H-purin-1-ium-1-yl)oxolan-3-ol (CID 90927662) is (2R,3S)-2-(hydroxymethyl)-5-(8-methyl-7H-purin-1-ium-1-yl)oxolan-3-ol.
What is the SMILES notation for (2R,3S)-2-(hydroxymethyl)-5-(8-methyl-7H-purin-1-ium-1-yl)oxolan-3-ol?
The canonical SMILES for (2R,3S)-2-(hydroxymethyl)-5-(8-methyl-7H-purin-1-ium-1-yl)oxolan-3-ol is Cc1nc2nc[n+](C3C[C@H](O)[C@@H](CO)O3)cc2[nH]1.
What is the InChIKey of (2R,3S)-2-(hydroxymethyl)-5-(8-methyl-7H-purin-1-ium-1-yl)oxolan-3-ol?
The InChIKey is NMGJKSCKCMYPSB-QIIDTADFSA-O. The full InChI is InChI=1S/C11H14N4O3/c1-6-13-7-3-15(5-12-11(7)14-6)10-2-8(17)9(4-16)18-10/h3,5,8-10,16-17H,2,4H2,1H3/p+1/t8-,9+,10?/m0/s1.
What are the key properties of (2R,3S)-2-(hydroxymethyl)-5-(8-methyl-7H-purin-1-ium-1-yl)oxolan-3-ol?
(2R,3S)-2-(hydroxymethyl)-5-(8-methyl-7H-purin-1-ium-1-yl)oxolan-3-ol has a molecular weight of 251.27 g/mol, XLogP of -0.81, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(hydroxymethyl)-5-(8-methyl-7H-purin-1-ium-1-yl)oxolan-3-ol is sourced from PubChem (CID 90927662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).