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

C13H15IN4O3 — CID 155562414

IUPAC(1R,2R,3S,4R,5S)-4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
SMILESNc1ncnc2c1c(I)cn2[C@H]1[C@H](O)[C@H](O)[C@]2(CO)C[C@H]12
InChIInChI=1S/C13H15IN4O3/c14-6-2-18(12-7(6)11(15)16-4-17-12)8-5-1-13(5,3-19)10(21)9(8)20/h2,4-5,8-10,19-21H,1,3H2,(H2,15,16,17)/t5-,8-,9+,10+,13+/m1/s1
InChIKeyIUCXONHNPHDHSF-WGDVLSMGSA-N
MW402.19 g/mol
LogP-0.11
Rot. Bonds2

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

(1R,2R,3S,4R,5S)-4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol (PubChem CID 155562414) has the molecular formula C13H15IN4O3 and a molecular weight of 402.19 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol.

Molecular Properties

Compound Name(1R,2R,3S,4R,5S)-4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
PubChem CID155562414
Molecular FormulaC13H15IN4O3
Molecular Weight402.19 g/mol
Exact Mass402.02
IUPAC Name(1R,2R,3S,4R,5S)-4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
SMILESNc1ncnc2c1c(I)cn2[C@H]1[C@H](O)[C@H](O)[C@]2(CO)C[C@H]12
InChIInChI=1S/C13H15IN4O3/c14-6-2-18(12-7(6)11(15)16-4-17-12)8-5-1-13(5,3-19)10(21)9(8)20/h2,4-5,8-10,19-21H,1,3H2,(H2,15,16,17)/t5-,8-,9+,10+,13+/m1/s1
InChIKeyIUCXONHNPHDHSF-WGDVLSMGSA-N
XLogP-0.11
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 ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,4R,5S)-4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-1-(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,2R,3S,4R,5S)-4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol?
The IUPAC name of (1R,2R,3S,4R,5S)-4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol (CID 155562414) is (1R,2R,3S,4R,5S)-4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol.
What is the SMILES notation for (1R,2R,3S,4R,5S)-4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol?
The canonical SMILES for (1R,2R,3S,4R,5S)-4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol is Nc1ncnc2c1c(I)cn2[C@H]1[C@H](O)[C@H](O)[C@]2(CO)C[C@H]12.
What is the InChIKey of (1R,2R,3S,4R,5S)-4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol?
The InChIKey is IUCXONHNPHDHSF-WGDVLSMGSA-N. The full InChI is InChI=1S/C13H15IN4O3/c14-6-2-18(12-7(6)11(15)16-4-17-12)8-5-1-13(5,3-19)10(21)9(8)20/h2,4-5,8-10,19-21H,1,3H2,(H2,15,16,17)/t5-,8-,9+,10+,13+/m1/s1.
What are the key properties of (1R,2R,3S,4R,5S)-4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol?
(1R,2R,3S,4R,5S)-4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol has a molecular weight of 402.19 g/mol, XLogP of -0.11, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5S)-4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol is sourced from PubChem (CID 155562414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).