(1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-(2-hydroxyethyl)cyclopentane-1-carboxamide

C19H31N7O4S — CID 70112664

IUPAC(1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-(2-hydroxyethyl)cyclopentane-1-carboxamide
SMILESCCCCNc1nc(SCCC)nc2c1nnn2C1C[C@H](C(=O)NCCO)C(O)C1O
InChIInChI=1S/C19H31N7O4S/c1-3-5-6-20-16-13-17(23-19(22-16)31-9-4-2)26(25-24-13)12-10-11(14(28)15(12)29)18(30)21-7-8-27/h11-12,14-15,27-29H,3-10H2,1-2H3,(H,21,30)(H,20,22,23)/t11-,12?,14?,15?/m0/s1
InChIKeySEVBRFLKJAKUIG-DGHYUSQUSA-N
MW453.57 g/mol
LogP0.33
Rot. Bonds11

About (1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-(2-hydroxyethyl)cyclopentane-1-carboxamide

(1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-(2-hydroxyethyl)cyclopentane-1-carboxamide (PubChem CID 70112664) has the molecular formula C19H31N7O4S and a molecular weight of 453.57 g/mol. Its IUPAC name is (1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-(2-hydroxyethyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-(2-hydroxyethyl)cyclopentane-1-carboxamide
PubChem CID70112664
Molecular FormulaC19H31N7O4S
Molecular Weight453.57 g/mol
Exact Mass453.22
IUPAC Name(1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-(2-hydroxyethyl)cyclopentane-1-carboxamide
SMILESCCCCNc1nc(SCCC)nc2c1nnn2C1C[C@H](C(=O)NCCO)C(O)C1O
InChIInChI=1S/C19H31N7O4S/c1-3-5-6-20-16-13-17(23-19(22-16)31-9-4-2)26(25-24-13)12-10-11(14(28)15(12)29)18(30)21-7-8-27/h11-12,14-15,27-29H,3-10H2,1-2H3,(H,21,30)(H,20,22,23)/t11-,12?,14?,15?/m0/s1
InChIKeySEVBRFLKJAKUIG-DGHYUSQUSA-N
XLogP0.33
TPSA158.31 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 50.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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]-2,3-dihydroxy-N-(2-hydroxyethyl)cyclopentane-1-carboxamide?
The IUPAC name of (1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-(2-hydroxyethyl)cyclopentane-1-carboxamide (CID 70112664) is (1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-(2-hydroxyethyl)cyclopentane-1-carboxamide.
What is the SMILES notation for (1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-(2-hydroxyethyl)cyclopentane-1-carboxamide?
The canonical SMILES for (1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-(2-hydroxyethyl)cyclopentane-1-carboxamide is CCCCNc1nc(SCCC)nc2c1nnn2C1C[C@H](C(=O)NCCO)C(O)C1O.
What is the InChIKey of (1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-(2-hydroxyethyl)cyclopentane-1-carboxamide?
The InChIKey is SEVBRFLKJAKUIG-DGHYUSQUSA-N. The full InChI is InChI=1S/C19H31N7O4S/c1-3-5-6-20-16-13-17(23-19(22-16)31-9-4-2)26(25-24-13)12-10-11(14(28)15(12)29)18(30)21-7-8-27/h11-12,14-15,27-29H,3-10H2,1-2H3,(H,21,30)(H,20,22,23)/t11-,12?,14?,15?/m0/s1.
What are the key properties of (1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-(2-hydroxyethyl)cyclopentane-1-carboxamide?
(1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-(2-hydroxyethyl)cyclopentane-1-carboxamide has a molecular weight of 453.57 g/mol, XLogP of 0.33, 11 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]-2,3-dihydroxy-N-(2-hydroxyethyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 70112664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).