(1S,2R,3S,4R)-4-[7-[(2E)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol

C20H25N7O4S — CID 122192515

About (1S,2R,3S,4R)-4-[7-[(2E)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol

(1S,2R,3S,4R)-4-[7-[(2E)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol (PubChem CID 122192515) has the molecular formula C20H25N7O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is (1S,2R,3S,4R)-4-[7-[(2E)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol.

Molecular Properties

• Compound Name: (1S,2R,3S,4R)-4-[7-[(2E)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol
• PubChem CID: 122192515
• Molecular Formula: C20H25N7O4S
• Molecular Weight: 459.53 g/mol
• Exact Mass: 459.17
• IUPAC Name: (1S,2R,3S,4R)-4-[7-[(2E)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol
• SMILES: CCCSc1nc(N/N=C/c2ccccc2OC)c2nnn([C@@H]3C[C@H](O)[C@@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/C20H25N7O4S/c1-3-8-32-20-22-18(25-21-10-11-6-4-5-7-14(11)31-2)15-19(23-20)27(26-24-15)12-9-13(28)17(30)16(12)29/h4-7,10,12-13,16-17,28-30H,3,8-9H2,1-2H3,(H,22,23,25)/b21-10+/t12-,13+,16+,17-/m1/s1
• InChIKey: YXOVSNMLVLVIQI-RCTXDHMYSA-N
• XLogP: 1.21
• TPSA: 150.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.53
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-4-[7-[(2E)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol?

The IUPAC name of (1S,2R,3S,4R)-4-[7-[(2E)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol (CID 122192515) is (1S,2R,3S,4R)-4-[7-[(2E)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol.

What is the SMILES notation for (1S,2R,3S,4R)-4-[7-[(2E)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol?

The canonical SMILES for (1S,2R,3S,4R)-4-[7-[(2E)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol is CCCSc1nc(N/N=C/c2ccccc2OC)c2nnn([C@@H]3C[C@H](O)[C@@H](O)[C@H]3O)c2n1.

What is the InChIKey of (1S,2R,3S,4R)-4-[7-[(2E)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol?

The InChIKey is YXOVSNMLVLVIQI-RCTXDHMYSA-N. The full InChI is InChI=1S/C20H25N7O4S/c1-3-8-32-20-22-18(25-21-10-11-6-4-5-7-14(11)31-2)15-19(23-20)27(26-24-15)12-9-13(28)17(30)16(12)29/h4-7,10,12-13,16-17,28-30H,3,8-9H2,1-2H3,(H,22,23,25)/b21-10+/t12-,13+,16+,17-/m1/s1.

What are the key properties of (1S,2R,3S,4R)-4-[7-[(2E)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol?

(1S,2R,3S,4R)-4-[7-[(2E)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol has a molecular weight of 459.53 g/mol, XLogP of 1.21, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S,4R)-4-[7-[(2E)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol is sourced from PubChem (CID 122192515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).