(2R,3R,4S,5R)-5-(2,4-diamino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

C11H13FIN5O3 — CID 11223569

IUPAC(2R,3R,4S,5R)-5-(2,4-diamino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1nc(N)c2c(I)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2n1
InChIInChI=1S/C11H13FIN5O3/c12-6-7(20)4(2-19)21-10(6)18-1-3(13)5-8(14)16-11(15)17-9(5)18/h1,4,6-7,10,19-20H,2H2,(H4,14,15,16,17)/t4-,6+,7-,10-/m1/s1
InChIKeyVLQUHZIMLWSYCS-GAWUUDPSSA-N
MW409.16 g/mol
LogP-0.21
Rot. Bonds2

About (2R,3R,4S,5R)-5-(2,4-diamino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

(2R,3R,4S,5R)-5-(2,4-diamino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 11223569) has the molecular formula C11H13FIN5O3 and a molecular weight of 409.16 g/mol. Its IUPAC name is (2R,3R,4S,5R)-5-(2,4-diamino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-5-(2,4-diamino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
PubChem CID11223569
Molecular FormulaC11H13FIN5O3
Molecular Weight409.16 g/mol
Exact Mass409.00
IUPAC Name(2R,3R,4S,5R)-5-(2,4-diamino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1nc(N)c2c(I)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2n1
InChIInChI=1S/C11H13FIN5O3/c12-6-7(20)4(2-19)21-10(6)18-1-3(13)5-8(14)16-11(15)17-9(5)18/h1,4,6-7,10,19-20H,2H2,(H4,14,15,16,17)/t4-,6+,7-,10-/m1/s1
InChIKeyVLQUHZIMLWSYCS-GAWUUDPSSA-N
XLogP-0.21
TPSA132.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.16
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;hydrate
CID 163209763
(2R,3R,4S,5R)-2-(2,4-diamino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11616473
(2R,3R,4S,5R)-2-(2,4-diamino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11537020
(2R,3R,4S,5R)-5-(2-amino-6-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 137482466
(2R,3R,4R,5R)-5-(2-amino-6-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 10379075
5-(2-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 19934353
(2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 155745123
(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 166711753
(2R,3R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 134165870
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 66944209
4-amino-5-fluoro-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 23317943
[(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-5-(2,4-diamino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (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) is (2R,3R,4S,5R)-5-(2,4-diamino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R)-5-(2,4-diamino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,4S,5R)-5-(2,4-diamino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is Nc1nc(N)c2c(I)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2n1.
What is the InChIKey of (2R,3R,4S,5R)-5-(2,4-diamino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is VLQUHZIMLWSYCS-GAWUUDPSSA-N. The full InChI is InChI=1S/C11H13FIN5O3/c12-6-7(20)4(2-19)21-10(6)18-1-3(13)5-8(14)16-11(15)17-9(5)18/h1,4,6-7,10,19-20H,2H2,(H4,14,15,16,17)/t4-,6+,7-,10-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-5-(2,4-diamino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
(2R,3R,4S,5R)-5-(2,4-diamino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 409.16 g/mol, XLogP of -0.21, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-5-(2,4-diamino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 11223569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).