(1S,2R,3R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)-3-methyl-4-methylidenecyclopentane-1,2-diol

C14H17IN4O3 — CID 162677293

IUPAC(1S,2R,3R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)-3-methyl-4-methylidenecyclopentane-1,2-diol
SMILESC=C1[C@@H](n2cc(I)c3c(N)ncnc32)[C@H](O)[C@H](O)[C@@]1(C)CO
InChIInChI=1S/C14H17IN4O3/c1-6-9(10(21)11(22)14(6,2)4-20)19-3-7(15)8-12(16)17-5-18-13(8)19/h3,5,9-11,20-22H,1,4H2,2H3,(H2,16,17,18)/t9-,10+,11+,14+/m1/s1
InChIKeyORQVHPGKUUIFNS-ZHPDPMBESA-N
MW416.22 g/mol
LogP0.45
Rot. Bonds2

About (1S,2R,3R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)-3-methyl-4-methylidenecyclopentane-1,2-diol

(1S,2R,3R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)-3-methyl-4-methylidenecyclopentane-1,2-diol (PubChem CID 162677293) has the molecular formula C14H17IN4O3 and a molecular weight of 416.22 g/mol. Its IUPAC name is (1S,2R,3R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)-3-methyl-4-methylidenecyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)-3-methyl-4-methylidenecyclopentane-1,2-diol
PubChem CID162677293
Molecular FormulaC14H17IN4O3
Molecular Weight416.22 g/mol
Exact Mass416.03
IUPAC Name(1S,2R,3R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)-3-methyl-4-methylidenecyclopentane-1,2-diol
SMILESC=C1[C@@H](n2cc(I)c3c(N)ncnc32)[C@H](O)[C@H](O)[C@@]1(C)CO
InChIInChI=1S/C14H17IN4O3/c1-6-9(10(21)11(22)14(6,2)4-20)19-3-7(15)8-12(16)17-5-18-13(8)19/h3,5,9-11,20-22H,1,4H2,2H3,(H2,16,17,18)/t9-,10+,11+,14+/m1/s1
InChIKeyORQVHPGKUUIFNS-ZHPDPMBESA-N
XLogP0.45
TPSA117.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.22
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)-3-methyl-4-methylidenecyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)-3-methyl-4-methylidenecyclopentane-1,2-diol (CID 162677293) is (1S,2R,3R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)-3-methyl-4-methylidenecyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)-3-methyl-4-methylidenecyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)-3-methyl-4-methylidenecyclopentane-1,2-diol is C=C1[C@@H](n2cc(I)c3c(N)ncnc32)[C@H](O)[C@H](O)[C@@]1(C)CO.
What is the InChIKey of (1S,2R,3R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)-3-methyl-4-methylidenecyclopentane-1,2-diol?
The InChIKey is ORQVHPGKUUIFNS-ZHPDPMBESA-N. The full InChI is InChI=1S/C14H17IN4O3/c1-6-9(10(21)11(22)14(6,2)4-20)19-3-7(15)8-12(16)17-5-18-13(8)19/h3,5,9-11,20-22H,1,4H2,2H3,(H2,16,17,18)/t9-,10+,11+,14+/m1/s1.
What are the key properties of (1S,2R,3R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)-3-methyl-4-methylidenecyclopentane-1,2-diol?
(1S,2R,3R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)-3-methyl-4-methylidenecyclopentane-1,2-diol has a molecular weight of 416.22 g/mol, XLogP of 0.45, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)-3-methyl-4-methylidenecyclopentane-1,2-diol is sourced from PubChem (CID 162677293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).