(2R,3R,4S,5R)-2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol

C18H18ClFN4O4 — CID 122482832

IUPAC(2R,3R,4S,5R)-2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
SMILESCc1nc(N)nc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)c(F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H18ClFN4O4/c1-7-9-4-5-24(16(9)23-18(21)22-7)17-14(27)13(26)15(28-17)12(25)8-2-3-10(19)11(20)6-8/h2-6,12-15,17,25-27H,1H3,(H2,21,22,23)/t12-,13+,14-,15-,17-/m1/s1
InChIKeyLHCTXUHQFYJLTP-JRBZFYFNSA-N
MW408.82 g/mol
LogP1.47
Rot. Bonds3

About (2R,3R,4S,5R)-2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol (PubChem CID 122482832) has the molecular formula C18H18ClFN4O4 and a molecular weight of 408.82 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
PubChem CID122482832
Molecular FormulaC18H18ClFN4O4
Molecular Weight408.82 g/mol
Exact Mass408.10
IUPAC Name(2R,3R,4S,5R)-2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
SMILESCc1nc(N)nc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)c(F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H18ClFN4O4/c1-7-9-4-5-24(16(9)23-18(21)22-7)17-14(27)13(26)15(28-17)12(25)8-2-3-10(19)11(20)6-8/h2-6,12-15,17,25-27H,1H3,(H2,21,22,23)/t12-,13+,14-,15-,17-/m1/s1
InChIKeyLHCTXUHQFYJLTP-JRBZFYFNSA-N
XLogP1.47
TPSA126.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.82
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S,5R)-2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4S,5R)-2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 122482648
(2R,3R,4S,5R)-2-(2-amino-5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 122482724
(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 164584842
2-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 122496862
(2R,3S,4R,5R)-2-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 122496932
(2R,3S,4R,5R)-2-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139519011
3-[7-[(2R,3R,4S,5R)-5-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-1,1-dimethylurea
CID 135317186
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 122669398
bis(2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol);2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;2-[(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;5-[[3,4-dihydroxy-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolan-2-yl]-hydroxymethyl]-2-fluorobenzonitrile;2-[(4-fluoro-3-methoxyphenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;2-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol
CID 160817501
2-[amino-(3,4-difluorophenyl)methyl]-5-pyrrolo[2,3-b]pyridin-1-yloxolane-3,4-diol;2-(2-amino-5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol;2-(2-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol;2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2-[(3,4-difluorophenyl)-hydroxymethyl]-5-(5-fluoro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2-[(3,4-difluorophenyl)-hydroxymethyl]-5-(5-iodo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 157256672
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-1-ium-7-yl)-5-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 155706339
(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;hydrochloride
CID 155706335

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol (CID 122482832) is (2R,3R,4S,5R)-2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol is Cc1nc(N)nc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)c(F)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol?
The InChIKey is LHCTXUHQFYJLTP-JRBZFYFNSA-N. The full InChI is InChI=1S/C18H18ClFN4O4/c1-7-9-4-5-24(16(9)23-18(21)22-7)17-14(27)13(26)15(28-17)12(25)8-2-3-10(19)11(20)6-8/h2-6,12-15,17,25-27H,1H3,(H2,21,22,23)/t12-,13+,14-,15-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol has a molecular weight of 408.82 g/mol, XLogP of 1.47, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 122482832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).