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

C13H16IN5O2 — CID 155549960

IUPAC(1R,2S,3R,4R,5S)-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-(aminomethyl)bicyclo[3.1.0]hexane-2,3-diol
SMILESNC[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(n3cc(I)c4c(N)ncnc43)C[C@@H]12
InChIInChI=1S/C13H16IN5O2/c14-7-3-19(12-8(7)11(16)17-4-18-12)13-1-6(13)5(2-15)9(20)10(13)21/h3-6,9-10,20-21H,1-2,15H2,(H2,16,17,18)/t5-,6-,9+,10+,13+/m0/s1
InChIKeyJPAKKFRFVDYXIO-KTCMLSIRSA-N
MW401.21 g/mol
LogP-0.36
Rot. Bonds2

About (1R,2S,3R,4R,5S)-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-(aminomethyl)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-(aminomethyl)bicyclo[3.1.0]hexane-2,3-diol (PubChem CID 155549960) has the molecular formula C13H16IN5O2 and a molecular weight of 401.21 g/mol. Its IUPAC name is (1R,2S,3R,4R,5S)-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-(aminomethyl)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-(aminomethyl)bicyclo[3.1.0]hexane-2,3-diol
PubChem CID155549960
Molecular FormulaC13H16IN5O2
Molecular Weight401.21 g/mol
Exact Mass401.03
IUPAC Name(1R,2S,3R,4R,5S)-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-(aminomethyl)bicyclo[3.1.0]hexane-2,3-diol
SMILESNC[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(n3cc(I)c4c(N)ncnc43)C[C@@H]12
InChIInChI=1S/C13H16IN5O2/c14-7-3-19(12-8(7)11(16)17-4-18-12)13-1-6(13)5(2-15)9(20)10(13)21/h3-6,9-10,20-21H,1-2,15H2,(H2,16,17,18)/t5-,6-,9+,10+,13+/m0/s1
InChIKeyJPAKKFRFVDYXIO-KTCMLSIRSA-N
XLogP-0.36
TPSA123.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.21
LogP ≤ 5-0.36
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-(aminomethyl)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-(aminomethyl)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-(aminomethyl)bicyclo[3.1.0]hexane-2,3-diol (CID 155549960) is (1R,2S,3R,4R,5S)-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-(aminomethyl)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-(aminomethyl)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-(aminomethyl)bicyclo[3.1.0]hexane-2,3-diol is 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-(aminomethyl)bicyclo[3.1.0]hexane-2,3-diol?
The InChIKey is JPAKKFRFVDYXIO-KTCMLSIRSA-N. The full InChI is InChI=1S/C13H16IN5O2/c14-7-3-19(12-8(7)11(16)17-4-18-12)13-1-6(13)5(2-15)9(20)10(13)21/h3-6,9-10,20-21H,1-2,15H2,(H2,16,17,18)/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-(aminomethyl)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-(aminomethyl)bicyclo[3.1.0]hexane-2,3-diol has a molecular weight of 401.21 g/mol, XLogP of -0.36, 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-(aminomethyl)bicyclo[3.1.0]hexane-2,3-diol is sourced from PubChem (CID 155549960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).