(1S)-2,3-dihydroxy-4-[7-(6-hydroxyhexylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid

C19H30N6O5S — CID 70114019

IUPAC(1S)-2,3-dihydroxy-4-[7-(6-hydroxyhexylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid
SMILESCCCSc1nc(NCCCCCCO)c2nnn(C3C[C@H](C(=O)O)C(O)C3O)c2n1
InChIInChI=1S/C19H30N6O5S/c1-2-9-31-19-21-16(20-7-5-3-4-6-8-26)13-17(22-19)25(24-23-13)12-10-11(18(29)30)14(27)15(12)28/h11-12,14-15,26-28H,2-10H2,1H3,(H,29,30)(H,20,21,22)/t11-,12?,14?,15?/m0/s1
InChIKeyAIBKZKSSVSTZIB-DGHYUSQUSA-N
MW454.55 g/mol
LogP1.06
Rot. Bonds12

About (1S)-2,3-dihydroxy-4-[7-(6-hydroxyhexylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid

(1S)-2,3-dihydroxy-4-[7-(6-hydroxyhexylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid (PubChem CID 70114019) has the molecular formula C19H30N6O5S and a molecular weight of 454.55 g/mol. Its IUPAC name is (1S)-2,3-dihydroxy-4-[7-(6-hydroxyhexylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-2,3-dihydroxy-4-[7-(6-hydroxyhexylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid
PubChem CID70114019
Molecular FormulaC19H30N6O5S
Molecular Weight454.55 g/mol
Exact Mass454.20
IUPAC Name(1S)-2,3-dihydroxy-4-[7-(6-hydroxyhexylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid
SMILESCCCSc1nc(NCCCCCCO)c2nnn(C3C[C@H](C(=O)O)C(O)C3O)c2n1
InChIInChI=1S/C19H30N6O5S/c1-2-9-31-19-21-16(20-7-5-3-4-6-8-26)13-17(22-19)25(24-23-13)12-10-11(18(29)30)14(27)15(12)28/h11-12,14-15,26-28H,2-10H2,1H3,(H,29,30)(H,20,21,22)/t11-,12?,14?,15?/m0/s1
InChIKeyAIBKZKSSVSTZIB-DGHYUSQUSA-N
XLogP1.06
TPSA166.51 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 51.06
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)-2,3-dihydroxy-4-[7-(6-hydroxyhexylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid?
The IUPAC name of (1S)-2,3-dihydroxy-4-[7-(6-hydroxyhexylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid (CID 70114019) is (1S)-2,3-dihydroxy-4-[7-(6-hydroxyhexylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S)-2,3-dihydroxy-4-[7-(6-hydroxyhexylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid?
The canonical SMILES for (1S)-2,3-dihydroxy-4-[7-(6-hydroxyhexylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid is CCCSc1nc(NCCCCCCO)c2nnn(C3C[C@H](C(=O)O)C(O)C3O)c2n1.
What is the InChIKey of (1S)-2,3-dihydroxy-4-[7-(6-hydroxyhexylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid?
The InChIKey is AIBKZKSSVSTZIB-DGHYUSQUSA-N. The full InChI is InChI=1S/C19H30N6O5S/c1-2-9-31-19-21-16(20-7-5-3-4-6-8-26)13-17(22-19)25(24-23-13)12-10-11(18(29)30)14(27)15(12)28/h11-12,14-15,26-28H,2-10H2,1H3,(H,29,30)(H,20,21,22)/t11-,12?,14?,15?/m0/s1.
What are the key properties of (1S)-2,3-dihydroxy-4-[7-(6-hydroxyhexylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid?
(1S)-2,3-dihydroxy-4-[7-(6-hydroxyhexylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid has a molecular weight of 454.55 g/mol, XLogP of 1.06, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,3-dihydroxy-4-[7-(6-hydroxyhexylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 70114019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).