(1R,2R,3S,4R)-4-[6-(ethylamino)-2-iodopurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

C15H19IN6O3 — CID 118123399

IUPAC(1R,2R,3S,4R)-4-[6-(ethylamino)-2-iodopurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
SMILESCCNc1nc(I)nc2c1ncn2[C@@H]1C2C[C@]2(C(=O)NC)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H19IN6O3/c1-3-18-11-7-12(21-14(16)20-11)22(5-19-7)8-6-4-15(6,13(25)17-2)10(24)9(8)23/h5-6,8-10,23-24H,3-4H2,1-2H3,(H,17,25)(H,18,20,21)/t6?,8-,9+,10+,15-/m1/s1
InChIKeyZCKLVSWYDNRQJV-AODZACHHSA-N
MW458.26 g/mol
LogP-0.11
Rot. Bonds4

About (1R,2R,3S,4R)-4-[6-(ethylamino)-2-iodopurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

(1R,2R,3S,4R)-4-[6-(ethylamino)-2-iodopurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 118123399) has the molecular formula C15H19IN6O3 and a molecular weight of 458.26 g/mol. Its IUPAC name is (1R,2R,3S,4R)-4-[6-(ethylamino)-2-iodopurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,4R)-4-[6-(ethylamino)-2-iodopurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
PubChem CID118123399
Molecular FormulaC15H19IN6O3
Molecular Weight458.26 g/mol
Exact Mass458.06
IUPAC Name(1R,2R,3S,4R)-4-[6-(ethylamino)-2-iodopurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
SMILESCCNc1nc(I)nc2c1ncn2[C@@H]1C2C[C@]2(C(=O)NC)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H19IN6O3/c1-3-18-11-7-12(21-14(16)20-11)22(5-19-7)8-6-4-15(6,13(25)17-2)10(24)9(8)23/h5-6,8-10,23-24H,3-4H2,1-2H3,(H,17,25)(H,18,20,21)/t6?,8-,9+,10+,15-/m1/s1
InChIKeyZCKLVSWYDNRQJV-AODZACHHSA-N
XLogP-0.11
TPSA125.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.26
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,4R)-4-[6-(ethylamino)-2-iodopurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 118123488
(1S,2R,3S,4R,5S)-4-[7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 170543645
(1S,2R,3S,4S,5S)-4-[2-amino-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 68763260
(1R,2R,3S,4R,5S)-4-[6-[(4-amino-3-iodophenyl)methylamino]-2-chloropurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 73355960
(1R,2R,4R)-4-[2-[4-(5-chlorothiophen-2-yl)triazol-1-yl]-6-(ethylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 118123294
(1R,2R,3S,4R,5S)-2,3-dihydroxy-4-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 45483954
4-[6-(cyclobutylamino)-2-methylpurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 123818272
1-[(1S,3S,4R)-4-[6-(ethylamino)-2-(2-pyrimidin-2-ylethynyl)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone
CID 158939773
(1R,2R,3S,4R,5S)-4-[5-chloro-7-(2-hydroxyethylamino)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 170795482
(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-(6-oxo-1H-purin-9-yl)bicyclo[3.1.0]hexane-1-carboxamide
CID 135996023
(1S,2R,3S,4R,5S)-4-[5-chloro-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-N-ethyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide
CID 162735444
(1S,4R)-4-[7-(ethylamino)-5-[2-(5-methylthiophen-2-yl)ethynyl]imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 158703948

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-4-[6-(ethylamino)-2-iodopurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of (1R,2R,3S,4R)-4-[6-(ethylamino)-2-iodopurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (CID 118123399) is (1R,2R,3S,4R)-4-[6-(ethylamino)-2-iodopurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for (1R,2R,3S,4R)-4-[6-(ethylamino)-2-iodopurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for (1R,2R,3S,4R)-4-[6-(ethylamino)-2-iodopurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is CCNc1nc(I)nc2c1ncn2[C@@H]1C2C[C@]2(C(=O)NC)[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2R,3S,4R)-4-[6-(ethylamino)-2-iodopurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is ZCKLVSWYDNRQJV-AODZACHHSA-N. The full InChI is InChI=1S/C15H19IN6O3/c1-3-18-11-7-12(21-14(16)20-11)22(5-19-7)8-6-4-15(6,13(25)17-2)10(24)9(8)23/h5-6,8-10,23-24H,3-4H2,1-2H3,(H,17,25)(H,18,20,21)/t6?,8-,9+,10+,15-/m1/s1.
What are the key properties of (1R,2R,3S,4R)-4-[6-(ethylamino)-2-iodopurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
(1R,2R,3S,4R)-4-[6-(ethylamino)-2-iodopurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 458.26 g/mol, XLogP of -0.11, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R)-4-[6-(ethylamino)-2-iodopurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 118123399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).