(3S,4S)-5-[6-(2-amino-3-hydroxypropoxy)-3-pyridinyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol

C17H26N6O3 — CID 129264747

IUPAC(3S,4S)-5-[6-(2-amino-3-hydroxypropoxy)-3-pyridinyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol
SMILESC=C(O)[C@@H](C(C)C)[C@H](Cc1ccc(OCC(N)CO)nc1)c1nn[nH]n1
InChIInChI=1S/C17H26N6O3/c1-10(2)16(11(3)25)14(17-20-22-23-21-17)6-12-4-5-15(19-7-12)26-9-13(18)8-24/h4-5,7,10,13-14,16,24-25H,3,6,8-9,18H2,1-2H3,(H,20,21,22,23)/t13?,14-,16+/m0/s1
InChIKeyIRLXMMOHUXWTRR-JGKCFBKVSA-N
MW362.43 g/mol
LogP0.96
Rot. Bonds10

About (3S,4S)-5-[6-(2-amino-3-hydroxypropoxy)-3-pyridinyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol

(3S,4S)-5-[6-(2-amino-3-hydroxypropoxy)-3-pyridinyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol (PubChem CID 129264747) has the molecular formula C17H26N6O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is (3S,4S)-5-[6-(2-amino-3-hydroxypropoxy)-3-pyridinyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol.

Molecular Properties

Compound Name(3S,4S)-5-[6-(2-amino-3-hydroxypropoxy)-3-pyridinyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol
PubChem CID129264747
Molecular FormulaC17H26N6O3
Molecular Weight362.43 g/mol
Exact Mass362.21
IUPAC Name(3S,4S)-5-[6-(2-amino-3-hydroxypropoxy)-3-pyridinyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol
SMILESC=C(O)[C@@H](C(C)C)[C@H](Cc1ccc(OCC(N)CO)nc1)c1nn[nH]n1
InChIInChI=1S/C17H26N6O3/c1-10(2)16(11(3)25)14(17-20-22-23-21-17)6-12-4-5-15(19-7-12)26-9-13(18)8-24/h4-5,7,10,13-14,16,24-25H,3,6,8-9,18H2,1-2H3,(H,20,21,22,23)/t13?,14-,16+/m0/s1
InChIKeyIRLXMMOHUXWTRR-JGKCFBKVSA-N
XLogP0.96
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-5-[6-(2-amino-3-hydroxypropoxy)-3-pyridinyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol?
The IUPAC name of (3S,4S)-5-[6-(2-amino-3-hydroxypropoxy)-3-pyridinyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol (CID 129264747) is (3S,4S)-5-[6-(2-amino-3-hydroxypropoxy)-3-pyridinyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol.
What is the SMILES notation for (3S,4S)-5-[6-(2-amino-3-hydroxypropoxy)-3-pyridinyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol?
The canonical SMILES for (3S,4S)-5-[6-(2-amino-3-hydroxypropoxy)-3-pyridinyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol is C=C(O)[C@@H](C(C)C)[C@H](Cc1ccc(OCC(N)CO)nc1)c1nn[nH]n1.
What is the InChIKey of (3S,4S)-5-[6-(2-amino-3-hydroxypropoxy)-3-pyridinyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol?
The InChIKey is IRLXMMOHUXWTRR-JGKCFBKVSA-N. The full InChI is InChI=1S/C17H26N6O3/c1-10(2)16(11(3)25)14(17-20-22-23-21-17)6-12-4-5-15(19-7-12)26-9-13(18)8-24/h4-5,7,10,13-14,16,24-25H,3,6,8-9,18H2,1-2H3,(H,20,21,22,23)/t13?,14-,16+/m0/s1.
What are the key properties of (3S,4S)-5-[6-(2-amino-3-hydroxypropoxy)-3-pyridinyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol?
(3S,4S)-5-[6-(2-amino-3-hydroxypropoxy)-3-pyridinyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol has a molecular weight of 362.43 g/mol, XLogP of 0.96, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-5-[6-(2-amino-3-hydroxypropoxy)-3-pyridinyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol is sourced from PubChem (CID 129264747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).