[(2Z)-2-[(2-amino-6-octylsulfanylpurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol

C19H29N5O2S — CID 70696461

IUPAC[(2Z)-2-[(2-amino-6-octylsulfanylpurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol
SMILESCCCCCCCCSc1nc(N)nc2c1ncn2/C=C1/CC1(CO)CO
InChIInChI=1S/C19H29N5O2S/c1-2-3-4-5-6-7-8-27-17-15-16(22-18(20)23-17)24(13-21-15)10-14-9-19(14,11-25)12-26/h10,13,25-26H,2-9,11-12H2,1H3,(H2,20,22,23)/b14-10-
InChIKeyKEKCSTVTNSHXFS-UVTDQMKNSA-N
MW391.54 g/mol
LogP3.08
Rot. Bonds11

About [(2Z)-2-[(2-amino-6-octylsulfanylpurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol

[(2Z)-2-[(2-amino-6-octylsulfanylpurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol (PubChem CID 70696461) has the molecular formula C19H29N5O2S and a molecular weight of 391.54 g/mol. Its IUPAC name is [(2Z)-2-[(2-amino-6-octylsulfanylpurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol.

Molecular Properties

Compound Name[(2Z)-2-[(2-amino-6-octylsulfanylpurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol
PubChem CID70696461
Molecular FormulaC19H29N5O2S
Molecular Weight391.54 g/mol
Exact Mass391.20
IUPAC Name[(2Z)-2-[(2-amino-6-octylsulfanylpurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol
SMILESCCCCCCCCSc1nc(N)nc2c1ncn2/C=C1/CC1(CO)CO
InChIInChI=1S/C19H29N5O2S/c1-2-3-4-5-6-7-8-27-17-15-16(22-18(20)23-17)24(13-21-15)10-14-9-19(14,11-25)12-26/h10,13,25-26H,2-9,11-12H2,1H3,(H2,20,22,23)/b14-10-
InChIKeyKEKCSTVTNSHXFS-UVTDQMKNSA-N
XLogP3.08
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 [(2Z)-2-[(2-amino-6-octylsulfanylpurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol?
The IUPAC name of [(2Z)-2-[(2-amino-6-octylsulfanylpurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol (CID 70696461) is [(2Z)-2-[(2-amino-6-octylsulfanylpurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol.
What is the SMILES notation for [(2Z)-2-[(2-amino-6-octylsulfanylpurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol?
The canonical SMILES for [(2Z)-2-[(2-amino-6-octylsulfanylpurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol is CCCCCCCCSc1nc(N)nc2c1ncn2/C=C1/CC1(CO)CO.
What is the InChIKey of [(2Z)-2-[(2-amino-6-octylsulfanylpurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol?
The InChIKey is KEKCSTVTNSHXFS-UVTDQMKNSA-N. The full InChI is InChI=1S/C19H29N5O2S/c1-2-3-4-5-6-7-8-27-17-15-16(22-18(20)23-17)24(13-21-15)10-14-9-19(14,11-25)12-26/h10,13,25-26H,2-9,11-12H2,1H3,(H2,20,22,23)/b14-10-.
What are the key properties of [(2Z)-2-[(2-amino-6-octylsulfanylpurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol?
[(2Z)-2-[(2-amino-6-octylsulfanylpurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol has a molecular weight of 391.54 g/mol, XLogP of 3.08, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(2-amino-6-octylsulfanylpurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol is sourced from PubChem (CID 70696461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).