(1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-N-(2,2-difluoro-3-hydroxypropyl)-2,3-dihydroxycyclopentane-1-carboxamide

C20H31F2N7O4S — CID 70114952

IUPAC(1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-N-(2,2-difluoro-3-hydroxypropyl)-2,3-dihydroxycyclopentane-1-carboxamide
SMILESCCCCNc1nc(SCCC)nc2c1nnn2C1C[C@H](C(=O)NCC(F)(F)CO)C(O)C1O
InChIInChI=1S/C20H31F2N7O4S/c1-3-5-6-23-16-13-17(26-19(25-16)34-7-4-2)29(28-27-13)12-8-11(14(31)15(12)32)18(33)24-9-20(21,22)10-30/h11-12,14-15,30-32H,3-10H2,1-2H3,(H,24,33)(H,23,25,26)/t11-,12?,14?,15?/m0/s1
InChIKeyGESLVAIULMWIQP-DGHYUSQUSA-N
MW503.58 g/mol
LogP0.96
Rot. Bonds12

About (1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-N-(2,2-difluoro-3-hydroxypropyl)-2,3-dihydroxycyclopentane-1-carboxamide

(1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-N-(2,2-difluoro-3-hydroxypropyl)-2,3-dihydroxycyclopentane-1-carboxamide (PubChem CID 70114952) has the molecular formula C20H31F2N7O4S and a molecular weight of 503.58 g/mol. Its IUPAC name is (1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-N-(2,2-difluoro-3-hydroxypropyl)-2,3-dihydroxycyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-N-(2,2-difluoro-3-hydroxypropyl)-2,3-dihydroxycyclopentane-1-carboxamide
PubChem CID70114952
Molecular FormulaC20H31F2N7O4S
Molecular Weight503.58 g/mol
Exact Mass503.21
IUPAC Name(1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-N-(2,2-difluoro-3-hydroxypropyl)-2,3-dihydroxycyclopentane-1-carboxamide
SMILESCCCCNc1nc(SCCC)nc2c1nnn2C1C[C@H](C(=O)NCC(F)(F)CO)C(O)C1O
InChIInChI=1S/C20H31F2N7O4S/c1-3-5-6-23-16-13-17(26-19(25-16)34-7-4-2)29(28-27-13)12-8-11(14(31)15(12)32)18(33)24-9-20(21,22)10-30/h11-12,14-15,30-32H,3-10H2,1-2H3,(H,24,33)(H,23,25,26)/t11-,12?,14?,15?/m0/s1
InChIKeyGESLVAIULMWIQP-DGHYUSQUSA-N
XLogP0.96
TPSA158.31 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.58
LogP ≤ 50.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-N-(2,2-difluoro-3-hydroxypropyl)-2,3-dihydroxycyclopentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-N-(2,2-difluoro-3-hydroxypropyl)-2,3-dihydroxycyclopentane-1-carboxamide?
The IUPAC name of (1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-N-(2,2-difluoro-3-hydroxypropyl)-2,3-dihydroxycyclopentane-1-carboxamide (CID 70114952) is (1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-N-(2,2-difluoro-3-hydroxypropyl)-2,3-dihydroxycyclopentane-1-carboxamide.
What is the SMILES notation for (1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-N-(2,2-difluoro-3-hydroxypropyl)-2,3-dihydroxycyclopentane-1-carboxamide?
The canonical SMILES for (1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-N-(2,2-difluoro-3-hydroxypropyl)-2,3-dihydroxycyclopentane-1-carboxamide is CCCCNc1nc(SCCC)nc2c1nnn2C1C[C@H](C(=O)NCC(F)(F)CO)C(O)C1O.
What is the InChIKey of (1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-N-(2,2-difluoro-3-hydroxypropyl)-2,3-dihydroxycyclopentane-1-carboxamide?
The InChIKey is GESLVAIULMWIQP-DGHYUSQUSA-N. The full InChI is InChI=1S/C20H31F2N7O4S/c1-3-5-6-23-16-13-17(26-19(25-16)34-7-4-2)29(28-27-13)12-8-11(14(31)15(12)32)18(33)24-9-20(21,22)10-30/h11-12,14-15,30-32H,3-10H2,1-2H3,(H,24,33)(H,23,25,26)/t11-,12?,14?,15?/m0/s1.
What are the key properties of (1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-N-(2,2-difluoro-3-hydroxypropyl)-2,3-dihydroxycyclopentane-1-carboxamide?
(1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-N-(2,2-difluoro-3-hydroxypropyl)-2,3-dihydroxycyclopentane-1-carboxamide has a molecular weight of 503.58 g/mol, XLogP of 0.96, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-N-(2,2-difluoro-3-hydroxypropyl)-2,3-dihydroxycyclopentane-1-carboxamide is sourced from PubChem (CID 70114952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).