propan-2-yl N-[7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]carbamate

C15H18FIN4O5 — CID 155745132

IUPACpropan-2-yl N-[7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]carbamate
SMILESCC(C)OC(=O)Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
InChIInChI=1S/C15H18FIN4O5/c1-6(2)25-15(24)20-12-9-7(17)3-21(13(9)19-5-18-12)14-10(16)11(23)8(4-22)26-14/h3,5-6,8,10-11,14,22-23H,4H2,1-2H3,(H,18,19,20,24)/t8-,10+,11-,14-/m1/s1
InChIKeyPNMXUMNMWRPSFN-JMLLCIOISA-N
MW480.23 g/mol
LogP1.58
Rot. Bonds4

About propan-2-yl N-[7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]carbamate

propan-2-yl N-[7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]carbamate (PubChem CID 155745132) has the molecular formula C15H18FIN4O5 and a molecular weight of 480.23 g/mol. Its IUPAC name is propan-2-yl N-[7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]carbamate
PubChem CID155745132
Molecular FormulaC15H18FIN4O5
Molecular Weight480.23 g/mol
Exact Mass480.03
IUPAC Namepropan-2-yl N-[7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]carbamate
SMILESCC(C)OC(=O)Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
InChIInChI=1S/C15H18FIN4O5/c1-6(2)25-15(24)20-12-9-7(17)3-21(13(9)19-5-18-12)14-10(16)11(23)8(4-22)26-14/h3,5-6,8,10-11,14,22-23H,4H2,1-2H3,(H,18,19,20,24)/t8-,10+,11-,14-/m1/s1
InChIKeyPNMXUMNMWRPSFN-JMLLCIOISA-N
XLogP1.58
TPSA118.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.23
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] propan-2-yl carbonate
CID 163206353
N-[1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]acetamide
CID 138375987
N-[7-[(2R,3R,4R,5R)-4-(azidomethoxy)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide
CID 175677660
[(2R,3R,4S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] ethylsulfanylformate
CID 155745130
4-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 512291
[(2R,3S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 164929802
(2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 155745123
(2R,3R,4S,5R)-5-(2,4-diamino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 11223569
[(2R,3S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 164929801
N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 174232695
N-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 66650745
(2R,3R,4R,5R)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 86573713

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]carbamate?
The IUPAC name of propan-2-yl N-[7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]carbamate (CID 155745132) is propan-2-yl N-[7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]carbamate?
The canonical SMILES for propan-2-yl N-[7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]carbamate is CC(C)OC(=O)Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F.
What is the InChIKey of propan-2-yl N-[7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]carbamate?
The InChIKey is PNMXUMNMWRPSFN-JMLLCIOISA-N. The full InChI is InChI=1S/C15H18FIN4O5/c1-6(2)25-15(24)20-12-9-7(17)3-21(13(9)19-5-18-12)14-10(16)11(23)8(4-22)26-14/h3,5-6,8,10-11,14,22-23H,4H2,1-2H3,(H,18,19,20,24)/t8-,10+,11-,14-/m1/s1.
What are the key properties of propan-2-yl N-[7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]carbamate?
propan-2-yl N-[7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]carbamate has a molecular weight of 480.23 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 155745132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).