(1S,2R,3S,4R,5S)-4-[6-(butylamino)-2-[2-(5-chlorothiophen-2-yl)ethynyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

C23H25ClN6O3S — CID 122188572

IUPAC(1S,2R,3S,4R,5S)-4-[6-(butylamino)-2-[2-(5-chlorothiophen-2-yl)ethynyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
SMILESCCCCNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12
InChIInChI=1S/C23H25ClN6O3S/c1-3-4-9-26-20-16-21(29-15(28-20)8-6-12-5-7-14(24)34-12)30(11-27-16)17-13-10-23(13,22(33)25-2)19(32)18(17)31/h5,7,11,13,17-19,31-32H,3-4,9-10H2,1-2H3,(H,25,33)(H,26,28,29)/t13-,17-,18+,19+,23+/m1/s1
InChIKeyAQICAVVSPZOFNC-VYYPKGNMSA-N
MW501.01 g/mol
LogP2.18
Rot. Bonds6

About (1S,2R,3S,4R,5S)-4-[6-(butylamino)-2-[2-(5-chlorothiophen-2-yl)ethynyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

(1S,2R,3S,4R,5S)-4-[6-(butylamino)-2-[2-(5-chlorothiophen-2-yl)ethynyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 122188572) has the molecular formula C23H25ClN6O3S and a molecular weight of 501.01 g/mol. Its IUPAC name is (1S,2R,3S,4R,5S)-4-[6-(butylamino)-2-[2-(5-chlorothiophen-2-yl)ethynyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name(1S,2R,3S,4R,5S)-4-[6-(butylamino)-2-[2-(5-chlorothiophen-2-yl)ethynyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
PubChem CID122188572
Molecular FormulaC23H25ClN6O3S
Molecular Weight501.01 g/mol
Exact Mass500.14
IUPAC Name(1S,2R,3S,4R,5S)-4-[6-(butylamino)-2-[2-(5-chlorothiophen-2-yl)ethynyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
SMILESCCCCNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12
InChIInChI=1S/C23H25ClN6O3S/c1-3-4-9-26-20-16-21(29-15(28-20)8-6-12-5-7-14(24)34-12)30(11-27-16)17-13-10-23(13,22(33)25-2)19(32)18(17)31/h5,7,11,13,17-19,31-32H,3-4,9-10H2,1-2H3,(H,25,33)(H,26,28,29)/t13-,17-,18+,19+,23+/m1/s1
InChIKeyAQICAVVSPZOFNC-VYYPKGNMSA-N
XLogP2.18
TPSA125.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.01
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R,5S)-4-[6-(butylamino)-2-[2-(5-chlorothiophen-2-yl)ethynyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of (1S,2R,3S,4R,5S)-4-[6-(butylamino)-2-[2-(5-chlorothiophen-2-yl)ethynyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (CID 122188572) is (1S,2R,3S,4R,5S)-4-[6-(butylamino)-2-[2-(5-chlorothiophen-2-yl)ethynyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for (1S,2R,3S,4R,5S)-4-[6-(butylamino)-2-[2-(5-chlorothiophen-2-yl)ethynyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for (1S,2R,3S,4R,5S)-4-[6-(butylamino)-2-[2-(5-chlorothiophen-2-yl)ethynyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is CCCCNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12.
What is the InChIKey of (1S,2R,3S,4R,5S)-4-[6-(butylamino)-2-[2-(5-chlorothiophen-2-yl)ethynyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is AQICAVVSPZOFNC-VYYPKGNMSA-N. The full InChI is InChI=1S/C23H25ClN6O3S/c1-3-4-9-26-20-16-21(29-15(28-20)8-6-12-5-7-14(24)34-12)30(11-27-16)17-13-10-23(13,22(33)25-2)19(32)18(17)31/h5,7,11,13,17-19,31-32H,3-4,9-10H2,1-2H3,(H,25,33)(H,26,28,29)/t13-,17-,18+,19+,23+/m1/s1.
What are the key properties of (1S,2R,3S,4R,5S)-4-[6-(butylamino)-2-[2-(5-chlorothiophen-2-yl)ethynyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
(1S,2R,3S,4R,5S)-4-[6-(butylamino)-2-[2-(5-chlorothiophen-2-yl)ethynyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 501.01 g/mol, XLogP of 2.18, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R,5S)-4-[6-(butylamino)-2-[2-(5-chlorothiophen-2-yl)ethynyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 122188572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).