(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

C18H17ClF2N4O4 — CID 122482724

IUPAC(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
SMILESCc1nc(N)nc2c1c(F)cn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)c(F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H17ClF2N4O4/c1-6-11-10(21)5-25(16(11)24-18(22)23-6)17-14(28)13(27)15(29-17)12(26)7-2-3-8(19)9(20)4-7/h2-5,12-15,17,26-28H,1H3,(H2,22,23,24)/t12-,13+,14-,15-,17-/m1/s1
InChIKeyTYHBOTQVCFZXRX-JRBZFYFNSA-N
MW426.81 g/mol
LogP1.61
Rot. Bonds3

About (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

(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 (PubChem CID 122482724) has the molecular formula C18H17ClF2N4O4 and a molecular weight of 426.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122482724
Molecular FormulaC18H17ClF2N4O4
Molecular Weight426.81 g/mol
Exact Mass426.09
IUPAC Name(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
SMILESCc1nc(N)nc2c1c(F)cn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)c(F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H17ClF2N4O4/c1-6-11-10(21)5-25(16(11)24-18(22)23-6)17-14(28)13(27)15(29-17)12(26)7-2-3-8(19)9(20)4-7/h2-5,12-15,17,26-28H,1H3,(H2,22,23,24)/t12-,13+,14-,15-,17-/m1/s1
InChIKeyTYHBOTQVCFZXRX-JRBZFYFNSA-N
XLogP1.61
TPSA126.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.81
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
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-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 122482648
(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
(2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-(5-fluoro-4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 135307567
(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-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-(6-hydrazinylpurin-9-yl)oxolane-3,4-diol
CID 155175203
(2S,3S,4R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(hydroxy)methyl]oxolane-3,4-diol
CID 168792072
(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
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,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 135307584
[[(2S,3S,4R,5R)-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-(4-chloro-3-fluorophenyl)methyl] benzoate
CID 122482695

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(N)nc2c1c(F)cn2[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-5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol?
The InChIKey is TYHBOTQVCFZXRX-JRBZFYFNSA-N. The full InChI is InChI=1S/C18H17ClF2N4O4/c1-6-11-10(21)5-25(16(11)24-18(22)23-6)17-14(28)13(27)15(29-17)12(26)7-2-3-8(19)9(20)4-7/h2-5,12-15,17,26-28H,1H3,(H2,22,23,24)/t12-,13+,14-,15-,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 426.81 g/mol, XLogP of 1.61, 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-5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 122482724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).