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

C12H14IN5O2 — CID 155526367

IUPAC(1R,2S,3R,4S,5S)-4-amino-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol
SMILESNc1ncnc2c1c(I)cn2[C@]12C[C@H]1[C@H](N)[C@@H](O)[C@H]2O
InChIInChI=1S/C12H14IN5O2/c13-5-2-18(11-6(5)10(15)16-3-17-11)12-1-4(12)7(14)8(19)9(12)20/h2-4,7-9,19-20H,1,14H2,(H2,15,16,17)/t4-,7-,8+,9+,12+/m0/s1
InChIKeyHOMYCFIXZDWAGO-NVJYAXLPSA-N
MW387.18 g/mol
LogP-0.60
Rot. Bonds1

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

(1R,2S,3R,4S,5S)-4-amino-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol (PubChem CID 155526367) has the molecular formula C12H14IN5O2 and a molecular weight of 387.18 g/mol. Its IUPAC name is (1R,2S,3R,4S,5S)-4-amino-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol.

Molecular Properties

Compound Name(1R,2S,3R,4S,5S)-4-amino-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol
PubChem CID155526367
Molecular FormulaC12H14IN5O2
Molecular Weight387.18 g/mol
Exact Mass387.02
IUPAC Name(1R,2S,3R,4S,5S)-4-amino-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol
SMILESNc1ncnc2c1c(I)cn2[C@]12C[C@H]1[C@H](N)[C@@H](O)[C@H]2O
InChIInChI=1S/C12H14IN5O2/c13-5-2-18(11-6(5)10(15)16-3-17-11)12-1-4(12)7(14)8(19)9(12)20/h2-4,7-9,19-20H,1,14H2,(H2,15,16,17)/t4-,7-,8+,9+,12+/m0/s1
InChIKeyHOMYCFIXZDWAGO-NVJYAXLPSA-N
XLogP-0.60
TPSA123.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.18
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,4S,5S)-4-amino-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)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,4S,5S)-4-amino-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol?
The IUPAC name of (1R,2S,3R,4S,5S)-4-amino-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol (CID 155526367) is (1R,2S,3R,4S,5S)-4-amino-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol.
What is the SMILES notation for (1R,2S,3R,4S,5S)-4-amino-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol?
The canonical SMILES for (1R,2S,3R,4S,5S)-4-amino-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol is Nc1ncnc2c1c(I)cn2[C@]12C[C@H]1[C@H](N)[C@@H](O)[C@H]2O.
What is the InChIKey of (1R,2S,3R,4S,5S)-4-amino-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol?
The InChIKey is HOMYCFIXZDWAGO-NVJYAXLPSA-N. The full InChI is InChI=1S/C12H14IN5O2/c13-5-2-18(11-6(5)10(15)16-3-17-11)12-1-4(12)7(14)8(19)9(12)20/h2-4,7-9,19-20H,1,14H2,(H2,15,16,17)/t4-,7-,8+,9+,12+/m0/s1.
What are the key properties of (1R,2S,3R,4S,5S)-4-amino-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol?
(1R,2S,3R,4S,5S)-4-amino-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol has a molecular weight of 387.18 g/mol, XLogP of -0.60, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S,5S)-4-amino-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol is sourced from PubChem (CID 155526367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).