[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-dimethyl-prop-2-enylazanium

C15H22N5O4+ — CID 54195763

IUPAC[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-dimethyl-prop-2-enylazanium
SMILESC=CC[N+](C)(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H22N5O4/c1-4-5-20(2,3)14-10-13(16-7-17-14)19(8-18-10)15-12(23)11(22)9(6-21)24-15/h4,7-9,11-12,15,21-23H,1,5-6H2,2-3H3/q+1/t9-,11-,12-,15-/m1/s1
InChIKeyUOXWQSXWXXRSQV-SDBHATRESA-N
MW336.37 g/mol
LogP-0.81
Rot. Bonds5

About [9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-dimethyl-prop-2-enylazanium

[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-dimethyl-prop-2-enylazanium (PubChem CID 54195763) has the molecular formula C15H22N5O4+ and a molecular weight of 336.37 g/mol. Its IUPAC name is [9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-dimethyl-prop-2-enylazanium.

Molecular Properties

Compound Name[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-dimethyl-prop-2-enylazanium
PubChem CID54195763
Molecular FormulaC15H22N5O4+
Molecular Weight336.37 g/mol
Exact Mass336.17
IUPAC Name[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-dimethyl-prop-2-enylazanium
SMILESC=CC[N+](C)(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H22N5O4/c1-4-5-20(2,3)14-10-13(16-7-17-14)19(8-18-10)15-12(23)11(22)9(6-21)24-15/h4,7-9,11-12,15,21-23H,1,5-6H2,2-3H3/q+1/t9-,11-,12-,15-/m1/s1
InChIKeyUOXWQSXWXXRSQV-SDBHATRESA-N
XLogP-0.81
TPSA113.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,5R)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90084187
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2R,3R,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 12810918
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-iodopurin-9-yl)oxolane-3,4-diol
CID 18661222
(2R,3R,4S,5R)-2-[6-(fluoromethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11437567
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol
CID 7076679
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-propylpurin-9-yl)oxolane-3,4-diol
CID 57398955

Frequently Asked Questions

What is the IUPAC name of [9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-dimethyl-prop-2-enylazanium?
The IUPAC name of [9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-dimethyl-prop-2-enylazanium (CID 54195763) is [9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-dimethyl-prop-2-enylazanium.
What is the SMILES notation for [9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-dimethyl-prop-2-enylazanium?
The canonical SMILES for [9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-dimethyl-prop-2-enylazanium is C=CC[N+](C)(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of [9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-dimethyl-prop-2-enylazanium?
The InChIKey is UOXWQSXWXXRSQV-SDBHATRESA-N. The full InChI is InChI=1S/C15H22N5O4/c1-4-5-20(2,3)14-10-13(16-7-17-14)19(8-18-10)15-12(23)11(22)9(6-21)24-15/h4,7-9,11-12,15,21-23H,1,5-6H2,2-3H3/q+1/t9-,11-,12-,15-/m1/s1.
What are the key properties of [9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-dimethyl-prop-2-enylazanium?
[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-dimethyl-prop-2-enylazanium has a molecular weight of 336.37 g/mol, XLogP of -0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-dimethyl-prop-2-enylazanium is sourced from PubChem (CID 54195763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).