(2S,3S,4R,5R)-N-(cyclopropylmethyl)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide

C21H23IN6O3S — CID 46226840

IUPAC(2S,3S,4R,5R)-N-(cyclopropylmethyl)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide
SMILESO=C(NCC1CC1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H23IN6O3S/c22-13-3-1-2-12(6-13)8-23-18-14-19(26-9-25-18)28(10-27-14)21-16(30)15(29)17(32-21)20(31)24-7-11-4-5-11/h1-3,6,9-11,15-17,21,29-30H,4-5,7-8H2,(H,24,31)(H,23,25,26)/t15-,16+,17-,21+/m0/s1
InChIKeyWJGVCGYKHQZFKY-GRXQJBFDSA-N
MW566.43 g/mol
LogP1.90
Rot. Bonds7

About (2S,3S,4R,5R)-N-(cyclopropylmethyl)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide

(2S,3S,4R,5R)-N-(cyclopropylmethyl)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide (PubChem CID 46226840) has the molecular formula C21H23IN6O3S and a molecular weight of 566.43 g/mol. Its IUPAC name is (2S,3S,4R,5R)-N-(cyclopropylmethyl)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-N-(cyclopropylmethyl)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide
PubChem CID46226840
Molecular FormulaC21H23IN6O3S
Molecular Weight566.43 g/mol
Exact Mass566.06
IUPAC Name(2S,3S,4R,5R)-N-(cyclopropylmethyl)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide
SMILESO=C(NCC1CC1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H23IN6O3S/c22-13-3-1-2-12(6-13)8-23-18-14-19(26-9-25-18)28(10-27-14)21-16(30)15(29)17(32-21)20(31)24-7-11-4-5-11/h1-3,6,9-11,15-17,21,29-30H,4-5,7-8H2,(H,24,31)(H,23,25,26)/t15-,16+,17-,21+/m0/s1
InChIKeyWJGVCGYKHQZFKY-GRXQJBFDSA-N
XLogP1.90
TPSA125.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.43
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide
CID 75178558
(2S,3S,4R,5R)-N-[(3-fluorophenyl)methyl]-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide
CID 46226848
(3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methylthiolane-2-carboxamide
CID 142745689
5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methylthiolane-2-carboxamide
CID 53245158
(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methylcyclopentane-1-carboxamide
CID 10006462
(2S,3S,4R,5R)-N,3,4-trihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolane-2-carboxamide
CID 164562562
(2S,3S,4R,5R)-5-[2-chloro-6-[(2-methylphenyl)methylamino]purin-9-yl]-N-(cyclopropylmethyl)-3,4-dihydroxythiolane-2-carboxamide
CID 11663152
3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N'-methyloxolane-2-carbohydrazide
CID 175465026
(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
(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N'-methyloxolane-2-carbohydrazide
CID 164562335
(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide;prop-1-en-2-olate
CID 86640716
(2R,3R,4S)-3,4-dihydroxy-2-[6-[(3-iodophenyl)methylamino]purin-9-yl]-1-oxa-7-azaspiro[4.4]nonan-6-one
CID 10369458

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-N-(cyclopropylmethyl)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-N-(cyclopropylmethyl)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide (CID 46226840) is (2S,3S,4R,5R)-N-(cyclopropylmethyl)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-N-(cyclopropylmethyl)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-N-(cyclopropylmethyl)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide is O=C(NCC1CC1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-N-(cyclopropylmethyl)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide?
The InChIKey is WJGVCGYKHQZFKY-GRXQJBFDSA-N. The full InChI is InChI=1S/C21H23IN6O3S/c22-13-3-1-2-12(6-13)8-23-18-14-19(26-9-25-18)28(10-27-14)21-16(30)15(29)17(32-21)20(31)24-7-11-4-5-11/h1-3,6,9-11,15-17,21,29-30H,4-5,7-8H2,(H,24,31)(H,23,25,26)/t15-,16+,17-,21+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-N-(cyclopropylmethyl)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide?
(2S,3S,4R,5R)-N-(cyclopropylmethyl)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide has a molecular weight of 566.43 g/mol, XLogP of 1.90, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-N-(cyclopropylmethyl)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide is sourced from PubChem (CID 46226840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).