(2R,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;6-chloro-9-[(2R,3R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]purine;chloride

C24H31Cl2F2N9O4 — CID 160572873

IUPAC(2R,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;6-chloro-9-[(2R,3R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]purine;chloride
SMILESCC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@](C)(F)C1C.C[C@@]1(F)C(O)[C@@H](CO)O[C@H]1[n+]1c[nH]c2c(N)ncnc21.[Cl-]
InChIInChI=1S/C13H16ClFN4O.C11H14FN5O3.ClH/c1-4-8-7(2)13(3,15)12(20-8)19-6-18-9-10(14)16-5-17-11(9)19;1-11(12)7(19)5(2-18)20-10(11)17-4-16-6-8(13)14-3-15-9(6)17;/h5-8,12H,4H2,1-3H3;3-5,7,10,18-19H,2H2,1H3,(H2,13,14,15);1H/t7?,8-,12-,13-;5-,7?,10-,11-;/m11./s1
InChIKeySUSBXXFFCWSTAN-VDPYKAITSA-N
MW618.47 g/mol
LogP-1.04
Rot. Bonds4

About (2R,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;6-chloro-9-[(2R,3R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]purine;chloride

(2R,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;6-chloro-9-[(2R,3R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]purine;chloride (PubChem CID 160572873) has the molecular formula C24H31Cl2F2N9O4 and a molecular weight of 618.47 g/mol. Its IUPAC name is (2R,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;6-chloro-9-[(2R,3R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]purine;chloride.

Molecular Properties

Compound Name(2R,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;6-chloro-9-[(2R,3R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]purine;chloride
PubChem CID160572873
Molecular FormulaC24H31Cl2F2N9O4
Molecular Weight618.47 g/mol
Exact Mass617.18
IUPAC Name(2R,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;6-chloro-9-[(2R,3R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]purine;chloride
SMILESCC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@](C)(F)C1C.C[C@@]1(F)C(O)[C@@H](CO)O[C@H]1[n+]1c[nH]c2c(N)ncnc21.[Cl-]
InChIInChI=1S/C13H16ClFN4O.C11H14FN5O3.ClH/c1-4-8-7(2)13(3,15)12(20-8)19-6-18-9-10(14)16-5-17-11(9)19;1-11(12)7(19)5(2-18)20-10(11)17-4-16-6-8(13)14-3-15-9(6)17;/h5-8,12H,4H2,1-3H3;3-5,7,10,18-19H,2H2,1H3,(H2,13,14,15);1H/t7?,8-,12-,13-;5-,7?,10-,11-;/m11./s1
InChIKeySUSBXXFFCWSTAN-VDPYKAITSA-N
XLogP-1.04
TPSA173.99 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.47
LogP ≤ 5-1.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;6-chloro-9-[(2R,3R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]purine;chloride with MolForge

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Related Compounds

(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 122362415
(2S,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 162030901
(2R,3R,4R,5S)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 126970527
5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 20846061
(2R,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 11644920
(2R,4S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 59998679
(2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 124554369
(2R,3S,4S,5R)-2-(6-chloropurin-9-yl)-5-ethyl-3,4-dimethyloxolane-3-carbonitrile
CID 90207216
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 176613109
(2R,3R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 90799611
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-trimethylsilyloxolane-3,4-diol
CID 175851034
5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 73009197

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;6-chloro-9-[(2R,3R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]purine;chloride?
The IUPAC name of (2R,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;6-chloro-9-[(2R,3R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]purine;chloride (CID 160572873) is (2R,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;6-chloro-9-[(2R,3R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]purine;chloride.
What is the SMILES notation for (2R,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;6-chloro-9-[(2R,3R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]purine;chloride?
The canonical SMILES for (2R,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;6-chloro-9-[(2R,3R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]purine;chloride is CC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@](C)(F)C1C.C[C@@]1(F)C(O)[C@@H](CO)O[C@H]1[n+]1c[nH]c2c(N)ncnc21.[Cl-].
What is the InChIKey of (2R,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;6-chloro-9-[(2R,3R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]purine;chloride?
The InChIKey is SUSBXXFFCWSTAN-VDPYKAITSA-N. The full InChI is InChI=1S/C13H16ClFN4O.C11H14FN5O3.ClH/c1-4-8-7(2)13(3,15)12(20-8)19-6-18-9-10(14)16-5-17-11(9)19;1-11(12)7(19)5(2-18)20-10(11)17-4-16-6-8(13)14-3-15-9(6)17;/h5-8,12H,4H2,1-3H3;3-5,7,10,18-19H,2H2,1H3,(H2,13,14,15);1H/t7?,8-,12-,13-;5-,7?,10-,11-;/m11./s1.
What are the key properties of (2R,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;6-chloro-9-[(2R,3R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]purine;chloride?
(2R,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;6-chloro-9-[(2R,3R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]purine;chloride has a molecular weight of 618.47 g/mol, XLogP of -1.04, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;6-chloro-9-[(2R,3R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]purine;chloride is sourced from PubChem (CID 160572873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).