(3S,4Z)-5-(6-aminopurin-9-yl)hepta-4,6-diene-1,3-diol

C12H15N5O2 — CID 89348672

IUPAC(3S,4Z)-5-(6-aminopurin-9-yl)hepta-4,6-diene-1,3-diol
SMILESC=C/C(=C/[C@@H](O)CCO)n1cnc2c(N)ncnc21
InChIInChI=1S/C12H15N5O2/c1-2-8(5-9(19)3-4-18)17-7-16-10-11(13)14-6-15-12(10)17/h2,5-7,9,18-19H,1,3-4H2,(H2,13,14,15)/b8-5-/t9-/m0/s1
InChIKeyJTZWAXUHFWELCT-RDOCRHDPSA-N
MW261.29 g/mol
LogP0.18
Rot. Bonds5

About (3S,4Z)-5-(6-aminopurin-9-yl)hepta-4,6-diene-1,3-diol

(3S,4Z)-5-(6-aminopurin-9-yl)hepta-4,6-diene-1,3-diol (PubChem CID 89348672) has the molecular formula C12H15N5O2 and a molecular weight of 261.29 g/mol. Its IUPAC name is (3S,4Z)-5-(6-aminopurin-9-yl)hepta-4,6-diene-1,3-diol.

Molecular Properties

Compound Name(3S,4Z)-5-(6-aminopurin-9-yl)hepta-4,6-diene-1,3-diol
PubChem CID89348672
Molecular FormulaC12H15N5O2
Molecular Weight261.29 g/mol
Exact Mass261.12
IUPAC Name(3S,4Z)-5-(6-aminopurin-9-yl)hepta-4,6-diene-1,3-diol
SMILESC=C/C(=C/[C@@H](O)CCO)n1cnc2c(N)ncnc21
InChIInChI=1S/C12H15N5O2/c1-2-8(5-9(19)3-4-18)17-7-16-10-11(13)14-6-15-12(10)17/h2,5-7,9,18-19H,1,3-4H2,(H2,13,14,15)/b8-5-/t9-/m0/s1
InChIKeyJTZWAXUHFWELCT-RDOCRHDPSA-N
XLogP0.18
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,4Z)-5-(6-aminopurin-9-yl)hepta-4,6-diene-1,3-diol with MolForge

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Related Compounds

1-(6-aminopurin-9-yl)hexane-1,6-diol
CID 67892821
1-(6-aminopurin-9-yl)ethanone
CID 56662952
(3R,5R)-5-(6-aminopurin-9-yl)-5-methoxypentane-1,3-diol
CID 139454133
(E)-2-(6-aminopurin-9-yl)-3-hydroxyprop-2-enenitrile
CID 10774461
(2R,3R)-6-(6-aminopurin-9-yl)-2,3-dimethyloct-7-ene-1,4,5-triol
CID 155409113
(3R,4S)-5-(6-aminopurin-9-yl)-2-methylidenepentane-1,3,4-triol
CID 10706793
prop-2-enyl (2R,3R)-4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoate
CID 131879127
[5-(6-aminopurin-9-yl)-3-hydroxypent-1-enyl]phosphonic acid
CID 54118181
3-[3-(6-aminopurin-9-yl)propylsulfanyl]butan-1-ol
CID 66336137
2-(6-aminopurin-9-yl)pentane-1,4-diol
CID 58657770
(2S,3S)-3-(6-aminopurin-9-yl)hexan-2-ol
CID 67145035
9-(2-prop-2-enoxyethoxymethyl)purin-6-amine
CID 10824507

Frequently Asked Questions

What is the IUPAC name of (3S,4Z)-5-(6-aminopurin-9-yl)hepta-4,6-diene-1,3-diol?
The IUPAC name of (3S,4Z)-5-(6-aminopurin-9-yl)hepta-4,6-diene-1,3-diol (CID 89348672) is (3S,4Z)-5-(6-aminopurin-9-yl)hepta-4,6-diene-1,3-diol.
What is the SMILES notation for (3S,4Z)-5-(6-aminopurin-9-yl)hepta-4,6-diene-1,3-diol?
The canonical SMILES for (3S,4Z)-5-(6-aminopurin-9-yl)hepta-4,6-diene-1,3-diol is C=C/C(=C/[C@@H](O)CCO)n1cnc2c(N)ncnc21.
What is the InChIKey of (3S,4Z)-5-(6-aminopurin-9-yl)hepta-4,6-diene-1,3-diol?
The InChIKey is JTZWAXUHFWELCT-RDOCRHDPSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-2-8(5-9(19)3-4-18)17-7-16-10-11(13)14-6-15-12(10)17/h2,5-7,9,18-19H,1,3-4H2,(H2,13,14,15)/b8-5-/t9-/m0/s1.
What are the key properties of (3S,4Z)-5-(6-aminopurin-9-yl)hepta-4,6-diene-1,3-diol?
(3S,4Z)-5-(6-aminopurin-9-yl)hepta-4,6-diene-1,3-diol has a molecular weight of 261.29 g/mol, XLogP of 0.18, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4Z)-5-(6-aminopurin-9-yl)hepta-4,6-diene-1,3-diol is sourced from PubChem (CID 89348672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).