3-[(1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]propanoic acid

C19H30N6O4S — CID 15867228

IUPAC3-[(1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]propanoic acid
SMILESCCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1C[C@H](CCC(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H30N6O4S/c1-3-5-8-20-17-14-18(22-19(21-17)30-9-4-2)25(24-23-14)12-10-11(6-7-13(26)27)15(28)16(12)29/h11-12,15-16,28-29H,3-10H2,1-2H3,(H,26,27)(H,20,21,22)/t11-,12+,15+,16-/m0/s1
InChIKeyDCEQWIAAHVJFQR-OJDYBEQGSA-N
MW438.55 g/mol
LogP2.08
Rot. Bonds11

About 3-[(1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]propanoic acid

3-[(1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]propanoic acid (PubChem CID 15867228) has the molecular formula C19H30N6O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is 3-[(1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]propanoic acid
PubChem CID15867228
Molecular FormulaC19H30N6O4S
Molecular Weight438.55 g/mol
Exact Mass438.20
IUPAC Name3-[(1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]propanoic acid
SMILESCCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1C[C@H](CCC(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H30N6O4S/c1-3-5-8-20-17-14-18(22-19(21-17)30-9-4-2)25(24-23-14)12-10-11(6-7-13(26)27)15(28)16(12)29/h11-12,15-16,28-29H,3-10H2,1-2H3,(H,26,27)(H,20,21,22)/t11-,12+,15+,16-/m0/s1
InChIKeyDCEQWIAAHVJFQR-OJDYBEQGSA-N
XLogP2.08
TPSA146.28 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 3-[(1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]propanoic acid?
The IUPAC name of 3-[(1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]propanoic acid (CID 15867228) is 3-[(1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]propanoic acid.
What is the SMILES notation for 3-[(1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]propanoic acid?
The canonical SMILES for 3-[(1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]propanoic acid is CCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1C[C@H](CCC(=O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of 3-[(1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]propanoic acid?
The InChIKey is DCEQWIAAHVJFQR-OJDYBEQGSA-N. The full InChI is InChI=1S/C19H30N6O4S/c1-3-5-8-20-17-14-18(22-19(21-17)30-9-4-2)25(24-23-14)12-10-11(6-7-13(26)27)15(28)16(12)29/h11-12,15-16,28-29H,3-10H2,1-2H3,(H,26,27)(H,20,21,22)/t11-,12+,15+,16-/m0/s1.
What are the key properties of 3-[(1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]propanoic acid?
3-[(1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]propanoic acid has a molecular weight of 438.55 g/mol, XLogP of 2.08, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]propanoic acid is sourced from PubChem (CID 15867228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).