(1R,2S,4R,5S)-4-[6-(cyclopentylamino)-2-iodopurin-9-yl]-2,3-dihydroxybicyclo[3.1.0]hexane-1-carbonitrile

C17H19IN6O2 — CID 172676966

IUPAC(1R,2S,4R,5S)-4-[6-(cyclopentylamino)-2-iodopurin-9-yl]-2,3-dihydroxybicyclo[3.1.0]hexane-1-carbonitrile
SMILESN#C[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)nc(I)nc31)C(O)[C@H]2O
InChIInChI=1S/C17H19IN6O2/c18-16-22-14(21-8-3-1-2-4-8)10-15(23-16)24(7-20-10)11-9-5-17(9,6-19)13(26)12(11)25/h7-9,11-13,25-26H,1-5H2,(H,21,22,23)/t9-,11-,12?,13-,17+/m1/s1
InChIKeyKEPFBOIGUREUTB-VIWDHNDASA-N
MW466.28 g/mol
LogP1.59
Rot. Bonds3

About (1R,2S,4R,5S)-4-[6-(cyclopentylamino)-2-iodopurin-9-yl]-2,3-dihydroxybicyclo[3.1.0]hexane-1-carbonitrile

(1R,2S,4R,5S)-4-[6-(cyclopentylamino)-2-iodopurin-9-yl]-2,3-dihydroxybicyclo[3.1.0]hexane-1-carbonitrile (PubChem CID 172676966) has the molecular formula C17H19IN6O2 and a molecular weight of 466.28 g/mol. Its IUPAC name is (1R,2S,4R,5S)-4-[6-(cyclopentylamino)-2-iodopurin-9-yl]-2,3-dihydroxybicyclo[3.1.0]hexane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2S,4R,5S)-4-[6-(cyclopentylamino)-2-iodopurin-9-yl]-2,3-dihydroxybicyclo[3.1.0]hexane-1-carbonitrile
PubChem CID172676966
Molecular FormulaC17H19IN6O2
Molecular Weight466.28 g/mol
Exact Mass466.06
IUPAC Name(1R,2S,4R,5S)-4-[6-(cyclopentylamino)-2-iodopurin-9-yl]-2,3-dihydroxybicyclo[3.1.0]hexane-1-carbonitrile
SMILESN#C[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)nc(I)nc31)C(O)[C@H]2O
InChIInChI=1S/C17H19IN6O2/c18-16-22-14(21-8-3-1-2-4-8)10-15(23-16)24(7-20-10)11-9-5-17(9,6-19)13(26)12(11)25/h7-9,11-13,25-26H,1-5H2,(H,21,22,23)/t9-,11-,12?,13-,17+/m1/s1
InChIKeyKEPFBOIGUREUTB-VIWDHNDASA-N
XLogP1.59
TPSA119.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.28
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-2-iodo-9-(oxan-2-yl)purin-6-amine
CID 141152403
4-[6-(cyclobutylamino)-2-methylpurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 123818272
(1R,2R,3S,4R)-4-[6-(ethylamino)-2-iodopurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 118123399
(1R,2R,4R)-4-[6-(ethylamino)-2-iodopurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 118123488
(3aR,4R,6S,6aS)-4-[6-(cyclopropylamino)-2-iodopurin-9-yl]-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 155369667
(2R,3R,4S,5R)-2-[2,6-bis(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585185
(2S,3S,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604903
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1547
(3R,4S,5R)-2-[2-amino-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874172
[(1R,2R,3S,4R,5S)-4-(6-amino-2-iodopurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid
CID 88568698
(2R,3R,4S,5R)-2-[2-amino-6-(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10571693
(2R,3R,4S,5R)-2-[2-chloro-6-(cyclohexylamino)purin-9-yl]-5-methyloxolane-3,4-diol
CID 123459767

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S)-4-[6-(cyclopentylamino)-2-iodopurin-9-yl]-2,3-dihydroxybicyclo[3.1.0]hexane-1-carbonitrile?
The IUPAC name of (1R,2S,4R,5S)-4-[6-(cyclopentylamino)-2-iodopurin-9-yl]-2,3-dihydroxybicyclo[3.1.0]hexane-1-carbonitrile (CID 172676966) is (1R,2S,4R,5S)-4-[6-(cyclopentylamino)-2-iodopurin-9-yl]-2,3-dihydroxybicyclo[3.1.0]hexane-1-carbonitrile.
What is the SMILES notation for (1R,2S,4R,5S)-4-[6-(cyclopentylamino)-2-iodopurin-9-yl]-2,3-dihydroxybicyclo[3.1.0]hexane-1-carbonitrile?
The canonical SMILES for (1R,2S,4R,5S)-4-[6-(cyclopentylamino)-2-iodopurin-9-yl]-2,3-dihydroxybicyclo[3.1.0]hexane-1-carbonitrile is N#C[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)nc(I)nc31)C(O)[C@H]2O.
What is the InChIKey of (1R,2S,4R,5S)-4-[6-(cyclopentylamino)-2-iodopurin-9-yl]-2,3-dihydroxybicyclo[3.1.0]hexane-1-carbonitrile?
The InChIKey is KEPFBOIGUREUTB-VIWDHNDASA-N. The full InChI is InChI=1S/C17H19IN6O2/c18-16-22-14(21-8-3-1-2-4-8)10-15(23-16)24(7-20-10)11-9-5-17(9,6-19)13(26)12(11)25/h7-9,11-13,25-26H,1-5H2,(H,21,22,23)/t9-,11-,12?,13-,17+/m1/s1.
What are the key properties of (1R,2S,4R,5S)-4-[6-(cyclopentylamino)-2-iodopurin-9-yl]-2,3-dihydroxybicyclo[3.1.0]hexane-1-carbonitrile?
(1R,2S,4R,5S)-4-[6-(cyclopentylamino)-2-iodopurin-9-yl]-2,3-dihydroxybicyclo[3.1.0]hexane-1-carbonitrile has a molecular weight of 466.28 g/mol, XLogP of 1.59, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S)-4-[6-(cyclopentylamino)-2-iodopurin-9-yl]-2,3-dihydroxybicyclo[3.1.0]hexane-1-carbonitrile is sourced from PubChem (CID 172676966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).