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

C13H14IN7O2 — CID 155543135

IUPAC(1R,2S,3R,4R,5S)-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-(azidomethyl)bicyclo[3.1.0]hexane-2,3-diol
SMILES[N-]=[N+]=NC[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(n3cc(I)c4c(N)ncnc43)C[C@@H]12
InChIInChI=1S/C13H14IN7O2/c14-7-3-21(12-8(7)11(15)17-4-18-12)13-1-6(13)5(2-19-20-16)9(22)10(13)23/h3-6,9-10,22-23H,1-2H2,(H2,15,17,18)/t5-,6-,9+,10+,13+/m0/s1
InChIKeyKQMITLMWPOBFHU-KTCMLSIRSA-N
MW427.21 g/mol
LogP1.00
Rot. Bonds3

About (1R,2S,3R,4R,5S)-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-(azidomethyl)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-(azidomethyl)bicyclo[3.1.0]hexane-2,3-diol (PubChem CID 155543135) has the molecular formula C13H14IN7O2 and a molecular weight of 427.21 g/mol. Its IUPAC name is (1R,2S,3R,4R,5S)-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-(azidomethyl)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-(azidomethyl)bicyclo[3.1.0]hexane-2,3-diol
PubChem CID155543135
Molecular FormulaC13H14IN7O2
Molecular Weight427.21 g/mol
Exact Mass427.03
IUPAC Name(1R,2S,3R,4R,5S)-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-(azidomethyl)bicyclo[3.1.0]hexane-2,3-diol
SMILES[N-]=[N+]=NC[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(n3cc(I)c4c(N)ncnc43)C[C@@H]12
InChIInChI=1S/C13H14IN7O2/c14-7-3-21(12-8(7)11(15)17-4-18-12)13-1-6(13)5(2-19-20-16)9(22)10(13)23/h3-6,9-10,22-23H,1-2H2,(H2,15,17,18)/t5-,6-,9+,10+,13+/m0/s1
InChIKeyKQMITLMWPOBFHU-KTCMLSIRSA-N
XLogP1.00
TPSA145.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.21
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (1R,2S,3R,4R,5S)-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-(azidomethyl)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-(azidomethyl)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-(azidomethyl)bicyclo[3.1.0]hexane-2,3-diol (CID 155543135) is (1R,2S,3R,4R,5S)-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-(azidomethyl)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-(azidomethyl)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-(azidomethyl)bicyclo[3.1.0]hexane-2,3-diol is [N-]=[N+]=NC[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(n3cc(I)c4c(N)ncnc43)C[C@@H]12.
What is the InChIKey of (1R,2S,3R,4R,5S)-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-(azidomethyl)bicyclo[3.1.0]hexane-2,3-diol?
The InChIKey is KQMITLMWPOBFHU-KTCMLSIRSA-N. The full InChI is InChI=1S/C13H14IN7O2/c14-7-3-21(12-8(7)11(15)17-4-18-12)13-1-6(13)5(2-19-20-16)9(22)10(13)23/h3-6,9-10,22-23H,1-2H2,(H2,15,17,18)/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-(azidomethyl)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-(azidomethyl)bicyclo[3.1.0]hexane-2,3-diol has a molecular weight of 427.21 g/mol, XLogP of 1.00, 3 rotatable bonds, 3 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-(azidomethyl)bicyclo[3.1.0]hexane-2,3-diol is sourced from PubChem (CID 155543135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).