(4S,5S)-N-(3-methylbut-2-enyl)-1,4,5,9-tetrahydropurin-6-imine

C10H15N5 — CID 176537883

IUPAC(4S,5S)-N-(3-methylbut-2-enyl)-1,4,5,9-tetrahydropurin-6-imine
SMILESCC(C)=CC/N=C1\NC=N[C@@H]2NC=N[C@H]12
InChIInChI=1S/C10H15N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6,8,10H,4H2,1-2H3,(H,12,13)(H,11,14,15)/t8-,10+/m1/s1
InChIKeyDIMSEFDETYWFFK-SCZZXKLOSA-N
MW205.26 g/mol
LogP0.31
Rot. Bonds2

About (4S,5S)-N-(3-methylbut-2-enyl)-1,4,5,9-tetrahydropurin-6-imine

(4S,5S)-N-(3-methylbut-2-enyl)-1,4,5,9-tetrahydropurin-6-imine (PubChem CID 176537883) has the molecular formula C10H15N5 and a molecular weight of 205.26 g/mol. Its IUPAC name is (4S,5S)-N-(3-methylbut-2-enyl)-1,4,5,9-tetrahydropurin-6-imine.

Molecular Properties

Compound Name(4S,5S)-N-(3-methylbut-2-enyl)-1,4,5,9-tetrahydropurin-6-imine
PubChem CID176537883
Molecular FormulaC10H15N5
Molecular Weight205.26 g/mol
Exact Mass205.13
IUPAC Name(4S,5S)-N-(3-methylbut-2-enyl)-1,4,5,9-tetrahydropurin-6-imine
SMILESCC(C)=CC/N=C1\NC=N[C@@H]2NC=N[C@H]12
InChIInChI=1S/C10H15N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6,8,10H,4H2,1-2H3,(H,12,13)(H,11,14,15)/t8-,10+/m1/s1
InChIKeyDIMSEFDETYWFFK-SCZZXKLOSA-N
XLogP0.31
TPSA61.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4S,5S)-N-(3-methylbut-2-enyl)-1,4,5,7-tetrahydropurin-6-imine
CID 162976881
N-(3-methylbut-2-enyl)-3,5-dihydropurin-6-imine
CID 135747543
N-(3-methylbut-2-enyl)-1,4,5,7-tetrahydropurin-6-imine
CID 137270780
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydropurin-6-imine
CID 135573540
N-[(2-methylcyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydropurin-6-imine
CID 135737398
N-(3-methylbut-3-enyl)-3,5-dihydropurin-6-imine
CID 135747565
N-prop-2-enyl-3,5-dihydropurin-6-imine
CID 135754506
2-chloro-N-(3-methylbut-2-enyl)-3,5-dihydropurin-6-imine
CID 135815410
N-(3-methylbut-2-enyl)-1,4,5,9-tetrahydropurin-6-imine
CID 176539572
N-(3-methylbut-2-enyl)-5,9-dihydropurin-6-imine
CID 176543908
N-(3-methylbut-2-enyl)-1,5-dihydropurin-6-imine
CID 176546696

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-N-(3-methylbut-2-enyl)-1,4,5,9-tetrahydropurin-6-imine?
The IUPAC name of (4S,5S)-N-(3-methylbut-2-enyl)-1,4,5,9-tetrahydropurin-6-imine (CID 176537883) is (4S,5S)-N-(3-methylbut-2-enyl)-1,4,5,9-tetrahydropurin-6-imine.
What is the SMILES notation for (4S,5S)-N-(3-methylbut-2-enyl)-1,4,5,9-tetrahydropurin-6-imine?
The canonical SMILES for (4S,5S)-N-(3-methylbut-2-enyl)-1,4,5,9-tetrahydropurin-6-imine is CC(C)=CC/N=C1\NC=N[C@@H]2NC=N[C@H]12.
What is the InChIKey of (4S,5S)-N-(3-methylbut-2-enyl)-1,4,5,9-tetrahydropurin-6-imine?
The InChIKey is DIMSEFDETYWFFK-SCZZXKLOSA-N. The full InChI is InChI=1S/C10H15N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6,8,10H,4H2,1-2H3,(H,12,13)(H,11,14,15)/t8-,10+/m1/s1.
What are the key properties of (4S,5S)-N-(3-methylbut-2-enyl)-1,4,5,9-tetrahydropurin-6-imine?
(4S,5S)-N-(3-methylbut-2-enyl)-1,4,5,9-tetrahydropurin-6-imine has a molecular weight of 205.26 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-N-(3-methylbut-2-enyl)-1,4,5,9-tetrahydropurin-6-imine is sourced from PubChem (CID 176537883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).