(1R,2S,3R,4R,5S)-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol

C13H15IN4O3 — CID 155541418

IUPAC(1R,2S,3R,4R,5S)-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
SMILESNc1ncnc2c1c(I)cn2[C@]12C[C@H]1[C@H](CO)[C@@H](O)[C@H]2O
InChIInChI=1S/C13H15IN4O3/c14-7-2-18(12-8(7)11(15)16-4-17-12)13-1-6(13)5(3-19)9(20)10(13)21/h2,4-6,9-10,19-21H,1,3H2,(H2,15,16,17)/t5-,6-,9+,10+,13+/m0/s1
InChIKeyMHLIMJFFKTUKND-KTCMLSIRSA-N
MW402.19 g/mol
LogP-0.32
Rot. Bonds2

About (1R,2S,3R,4R,5S)-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol

(1R,2S,3R,4R,5S)-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol (PubChem CID 155541418) has the molecular formula C13H15IN4O3 and a molecular weight of 402.19 g/mol. Its IUPAC name is (1R,2S,3R,4R,5S)-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol.

Molecular Properties

Compound Name(1R,2S,3R,4R,5S)-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
PubChem CID155541418
Molecular FormulaC13H15IN4O3
Molecular Weight402.19 g/mol
Exact Mass402.02
IUPAC Name(1R,2S,3R,4R,5S)-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
SMILESNc1ncnc2c1c(I)cn2[C@]12C[C@H]1[C@H](CO)[C@@H](O)[C@H]2O
InChIInChI=1S/C13H15IN4O3/c14-7-2-18(12-8(7)11(15)16-4-17-12)13-1-6(13)5(3-19)9(20)10(13)21/h2,4-6,9-10,19-21H,1,3H2,(H2,15,16,17)/t5-,6-,9+,10+,13+/m0/s1
InChIKeyMHLIMJFFKTUKND-KTCMLSIRSA-N
XLogP-0.32
TPSA117.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.19
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,4R,5S)-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,5S)-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol?
The IUPAC name of (1R,2S,3R,4R,5S)-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol (CID 155541418) is (1R,2S,3R,4R,5S)-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol.
What is the SMILES notation for (1R,2S,3R,4R,5S)-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol?
The canonical SMILES for (1R,2S,3R,4R,5S)-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol is Nc1ncnc2c1c(I)cn2[C@]12C[C@H]1[C@H](CO)[C@@H](O)[C@H]2O.
What is the InChIKey of (1R,2S,3R,4R,5S)-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol?
The InChIKey is MHLIMJFFKTUKND-KTCMLSIRSA-N. The full InChI is InChI=1S/C13H15IN4O3/c14-7-2-18(12-8(7)11(15)16-4-17-12)13-1-6(13)5(3-19)9(20)10(13)21/h2,4-6,9-10,19-21H,1,3H2,(H2,15,16,17)/t5-,6-,9+,10+,13+/m0/s1.
What are the key properties of (1R,2S,3R,4R,5S)-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol?
(1R,2S,3R,4R,5S)-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol has a molecular weight of 402.19 g/mol, XLogP of -0.32, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,5S)-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol is sourced from PubChem (CID 155541418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).