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

C21H34N8O4S — CID 20690412

IUPAC(1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-[3-(methylamino)-3-oxopropyl]cyclopentane-1-carboxamide
SMILESCCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1C[C@H](C(=O)NCCC(=O)NC)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H34N8O4S/c1-4-6-8-23-18-15-19(26-21(25-18)34-10-5-2)29(28-27-15)13-11-12(16(31)17(13)32)20(33)24-9-7-14(30)22-3/h12-13,16-17,31-32H,4-11H2,1-3H3,(H,22,30)(H,24,33)(H,23,25,26)/t12-,13+,16+,17-/m0/s1
InChIKeyGXDHUWPTGRAROU-IXKJSCDLSA-N
MW494.62 g/mol
LogP0.47
Rot. Bonds12

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

(1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-[3-(methylamino)-3-oxopropyl]cyclopentane-1-carboxamide (PubChem CID 20690412) has the molecular formula C21H34N8O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is (1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-[3-(methylamino)-3-oxopropyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-[3-(methylamino)-3-oxopropyl]cyclopentane-1-carboxamide
PubChem CID20690412
Molecular FormulaC21H34N8O4S
Molecular Weight494.62 g/mol
Exact Mass494.24
IUPAC Name(1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-[3-(methylamino)-3-oxopropyl]cyclopentane-1-carboxamide
SMILESCCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1C[C@H](C(=O)NCCC(=O)NC)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H34N8O4S/c1-4-6-8-23-18-15-19(26-21(25-18)34-10-5-2)29(28-27-15)13-11-12(16(31)17(13)32)20(33)24-9-7-14(30)22-3/h12-13,16-17,31-32H,4-11H2,1-3H3,(H,22,30)(H,24,33)(H,23,25,26)/t12-,13+,16+,17-/m0/s1
InChIKeyGXDHUWPTGRAROU-IXKJSCDLSA-N
XLogP0.47
TPSA167.18 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 50.47
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,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-[3-(methylamino)-3-oxopropyl]cyclopentane-1-carboxamide?
The IUPAC name of (1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-[3-(methylamino)-3-oxopropyl]cyclopentane-1-carboxamide (CID 20690412) is (1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-[3-(methylamino)-3-oxopropyl]cyclopentane-1-carboxamide.
What is the SMILES notation for (1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-[3-(methylamino)-3-oxopropyl]cyclopentane-1-carboxamide?
The canonical SMILES for (1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-[3-(methylamino)-3-oxopropyl]cyclopentane-1-carboxamide is CCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1C[C@H](C(=O)NCCC(=O)NC)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-[3-(methylamino)-3-oxopropyl]cyclopentane-1-carboxamide?
The InChIKey is GXDHUWPTGRAROU-IXKJSCDLSA-N. The full InChI is InChI=1S/C21H34N8O4S/c1-4-6-8-23-18-15-19(26-21(25-18)34-10-5-2)29(28-27-15)13-11-12(16(31)17(13)32)20(33)24-9-7-14(30)22-3/h12-13,16-17,31-32H,4-11H2,1-3H3,(H,22,30)(H,24,33)(H,23,25,26)/t12-,13+,16+,17-/m0/s1.
What are the key properties of (1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-[3-(methylamino)-3-oxopropyl]cyclopentane-1-carboxamide?
(1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-[3-(methylamino)-3-oxopropyl]cyclopentane-1-carboxamide has a molecular weight of 494.62 g/mol, XLogP of 0.47, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-[3-(methylamino)-3-oxopropyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 20690412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).