(3S)-3-[[2-amino-5-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-4-yl]amino]heptan-1-ol

C14H24N8O — CID 130353388

IUPAC(3S)-3-[[2-amino-5-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-4-yl]amino]heptan-1-ol
SMILESCCCC[C@@H](CCO)Nc1nc(N)ncc1CCc1nn[nH]n1
InChIInChI=1S/C14H24N8O/c1-2-3-4-11(7-8-23)17-13-10(9-16-14(15)18-13)5-6-12-19-21-22-20-12/h9,11,23H,2-8H2,1H3,(H3,15,16,17,18)(H,19,20,21,22)/t11-/m0/s1
InChIKeyZZNNOTRTBBOQNM-NSHDSACASA-N
MW320.40 g/mol
LogP0.71
Rot. Bonds10

About (3S)-3-[[2-amino-5-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-4-yl]amino]heptan-1-ol

(3S)-3-[[2-amino-5-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-4-yl]amino]heptan-1-ol (PubChem CID 130353388) has the molecular formula C14H24N8O and a molecular weight of 320.40 g/mol. Its IUPAC name is (3S)-3-[[2-amino-5-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-4-yl]amino]heptan-1-ol.

Molecular Properties

Compound Name(3S)-3-[[2-amino-5-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-4-yl]amino]heptan-1-ol
PubChem CID130353388
Molecular FormulaC14H24N8O
Molecular Weight320.40 g/mol
Exact Mass320.21
IUPAC Name(3S)-3-[[2-amino-5-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-4-yl]amino]heptan-1-ol
SMILESCCCC[C@@H](CCO)Nc1nc(N)ncc1CCc1nn[nH]n1
InChIInChI=1S/C14H24N8O/c1-2-3-4-11(7-8-23)17-13-10(9-16-14(15)18-13)5-6-12-19-21-22-20-12/h9,11,23H,2-8H2,1H3,(H3,15,16,17,18)(H,19,20,21,22)/t11-/m0/s1
InChIKeyZZNNOTRTBBOQNM-NSHDSACASA-N
XLogP0.71
TPSA138.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-amino-5-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-4-yl]amino]heptan-1-ol?
The IUPAC name of (3S)-3-[[2-amino-5-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-4-yl]amino]heptan-1-ol (CID 130353388) is (3S)-3-[[2-amino-5-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-4-yl]amino]heptan-1-ol.
What is the SMILES notation for (3S)-3-[[2-amino-5-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-4-yl]amino]heptan-1-ol?
The canonical SMILES for (3S)-3-[[2-amino-5-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-4-yl]amino]heptan-1-ol is CCCC[C@@H](CCO)Nc1nc(N)ncc1CCc1nn[nH]n1.
What is the InChIKey of (3S)-3-[[2-amino-5-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-4-yl]amino]heptan-1-ol?
The InChIKey is ZZNNOTRTBBOQNM-NSHDSACASA-N. The full InChI is InChI=1S/C14H24N8O/c1-2-3-4-11(7-8-23)17-13-10(9-16-14(15)18-13)5-6-12-19-21-22-20-12/h9,11,23H,2-8H2,1H3,(H3,15,16,17,18)(H,19,20,21,22)/t11-/m0/s1.
What are the key properties of (3S)-3-[[2-amino-5-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-4-yl]amino]heptan-1-ol?
(3S)-3-[[2-amino-5-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-4-yl]amino]heptan-1-ol has a molecular weight of 320.40 g/mol, XLogP of 0.71, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-amino-5-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-4-yl]amino]heptan-1-ol is sourced from PubChem (CID 130353388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).