(2R,3R,4R,5R)-2-(4-amino-3-iodopyrrolo[2,3-b]pyridin-1-yl)-3-buta-1,3-diynyl-5-(hydroxymethyl)oxolane-3,4-diol

C16H14IN3O4 — CID 88971199

IUPAC(2R,3R,4R,5R)-2-(4-amino-3-iodopyrrolo[2,3-b]pyridin-1-yl)-3-buta-1,3-diynyl-5-(hydroxymethyl)oxolane-3,4-diol
SMILESC#CC#C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(I)c2c(N)ccnc21
InChIInChI=1S/C16H14IN3O4/c1-2-3-5-16(23)13(22)11(8-21)24-15(16)20-7-9(17)12-10(18)4-6-19-14(12)20/h1,4,6-7,11,13,15,21-23H,8H2,(H2,18,19)/t11-,13-,15-,16-/m1/s1
InChIKeyVWOHHMDAVSCNGV-UIBBOPPKSA-N
MW439.21 g/mol
LogP-0.16
Rot. Bonds2

About (2R,3R,4R,5R)-2-(4-amino-3-iodopyrrolo[2,3-b]pyridin-1-yl)-3-buta-1,3-diynyl-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4R,5R)-2-(4-amino-3-iodopyrrolo[2,3-b]pyridin-1-yl)-3-buta-1,3-diynyl-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 88971199) has the molecular formula C16H14IN3O4 and a molecular weight of 439.21 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-(4-amino-3-iodopyrrolo[2,3-b]pyridin-1-yl)-3-buta-1,3-diynyl-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-(4-amino-3-iodopyrrolo[2,3-b]pyridin-1-yl)-3-buta-1,3-diynyl-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID88971199
Molecular FormulaC16H14IN3O4
Molecular Weight439.21 g/mol
Exact Mass439.00
IUPAC Name(2R,3R,4R,5R)-2-(4-amino-3-iodopyrrolo[2,3-b]pyridin-1-yl)-3-buta-1,3-diynyl-5-(hydroxymethyl)oxolane-3,4-diol
SMILESC#CC#C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(I)c2c(N)ccnc21
InChIInChI=1S/C16H14IN3O4/c1-2-3-5-16(23)13(22)11(8-21)24-15(16)20-7-9(17)12-10(18)4-6-19-14(12)20/h1,4,6-7,11,13,15,21-23H,8H2,(H2,18,19)/t11-,13-,15-,16-/m1/s1
InChIKeyVWOHHMDAVSCNGV-UIBBOPPKSA-N
XLogP-0.16
TPSA113.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.21
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R)-2-(4-amino-3-iodopyrrolo[2,3-b]pyridin-1-yl)-3-buta-1,3-diynyl-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4R,5R)-2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-buta-1,3-diynyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 24962648
(2R,5R)-2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 70837581
(2R,3R,4S,5R)-2-(4-amino-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 155513239
(3R,4R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethynyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 164603133
[4-amino-7-[3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 75058910
2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58777209
5-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-naphthyridin-4-one
CID 23541591
(3R,4R,5R)-2-(benzimidazol-1-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 91000208
(4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58732348
(2R,3R,4R,5R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 87739575
4-amino-1-[(3R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 155889313
1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dithione
CID 122453709

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-(4-amino-3-iodopyrrolo[2,3-b]pyridin-1-yl)-3-buta-1,3-diynyl-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R)-2-(4-amino-3-iodopyrrolo[2,3-b]pyridin-1-yl)-3-buta-1,3-diynyl-5-(hydroxymethyl)oxolane-3,4-diol (CID 88971199) is (2R,3R,4R,5R)-2-(4-amino-3-iodopyrrolo[2,3-b]pyridin-1-yl)-3-buta-1,3-diynyl-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R)-2-(4-amino-3-iodopyrrolo[2,3-b]pyridin-1-yl)-3-buta-1,3-diynyl-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R)-2-(4-amino-3-iodopyrrolo[2,3-b]pyridin-1-yl)-3-buta-1,3-diynyl-5-(hydroxymethyl)oxolane-3,4-diol is C#CC#C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(I)c2c(N)ccnc21.
What is the InChIKey of (2R,3R,4R,5R)-2-(4-amino-3-iodopyrrolo[2,3-b]pyridin-1-yl)-3-buta-1,3-diynyl-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is VWOHHMDAVSCNGV-UIBBOPPKSA-N. The full InChI is InChI=1S/C16H14IN3O4/c1-2-3-5-16(23)13(22)11(8-21)24-15(16)20-7-9(17)12-10(18)4-6-19-14(12)20/h1,4,6-7,11,13,15,21-23H,8H2,(H2,18,19)/t11-,13-,15-,16-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2-(4-amino-3-iodopyrrolo[2,3-b]pyridin-1-yl)-3-buta-1,3-diynyl-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4R,5R)-2-(4-amino-3-iodopyrrolo[2,3-b]pyridin-1-yl)-3-buta-1,3-diynyl-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 439.21 g/mol, XLogP of -0.16, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-(4-amino-3-iodopyrrolo[2,3-b]pyridin-1-yl)-3-buta-1,3-diynyl-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 88971199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).