(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(4-methoxyphenyl)-4-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)triazol-1-yl]oxane-3,4,5-triol

C20H27N5O6 — CID 100977142

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(4-methoxyphenyl)-4-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)triazol-1-yl]oxane-3,4,5-triol
SMILESCOc1ccc(-c2c(C3=NCCCCN3)nnn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C20H27N5O6/c1-30-12-6-4-11(5-7-12)15-14(19-21-8-2-3-9-22-19)23-24-25(15)20-18(29)17(28)16(27)13(10-26)31-20/h4-7,13,16-18,20,26-29H,2-3,8-10H2,1H3,(H,21,22)/t13-,16-,17+,18-,20-/m1/s1
InChIKeyHIIBMBYRAFJTHW-JQAJVKEVSA-N
MW433.47 g/mol
LogP-0.94
Rot. Bonds5

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(4-methoxyphenyl)-4-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)triazol-1-yl]oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(4-methoxyphenyl)-4-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)triazol-1-yl]oxane-3,4,5-triol (PubChem CID 100977142) has the molecular formula C20H27N5O6 and a molecular weight of 433.47 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(4-methoxyphenyl)-4-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)triazol-1-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(4-methoxyphenyl)-4-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)triazol-1-yl]oxane-3,4,5-triol
PubChem CID100977142
Molecular FormulaC20H27N5O6
Molecular Weight433.47 g/mol
Exact Mass433.20
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(4-methoxyphenyl)-4-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)triazol-1-yl]oxane-3,4,5-triol
SMILESCOc1ccc(-c2c(C3=NCCCCN3)nnn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C20H27N5O6/c1-30-12-6-4-11(5-7-12)15-14(19-21-8-2-3-9-22-19)23-24-25(15)20-18(29)17(28)16(27)13(10-26)31-20/h4-7,13,16-18,20,26-29H,2-3,8-10H2,1H3,(H,21,22)/t13-,16-,17+,18-,20-/m1/s1
InChIKeyHIIBMBYRAFJTHW-JQAJVKEVSA-N
XLogP-0.94
TPSA154.48 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.47
LogP ≤ 5-0.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(4-methoxyphenyl)-4-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)triazol-1-yl]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(4-methoxyphenyl)-4-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)triazol-1-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(4-methoxyphenyl)-4-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)triazol-1-yl]oxane-3,4,5-triol (CID 100977142) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(4-methoxyphenyl)-4-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)triazol-1-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(4-methoxyphenyl)-4-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)triazol-1-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(4-methoxyphenyl)-4-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)triazol-1-yl]oxane-3,4,5-triol is COc1ccc(-c2c(C3=NCCCCN3)nnn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(4-methoxyphenyl)-4-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)triazol-1-yl]oxane-3,4,5-triol?
The InChIKey is HIIBMBYRAFJTHW-JQAJVKEVSA-N. The full InChI is InChI=1S/C20H27N5O6/c1-30-12-6-4-11(5-7-12)15-14(19-21-8-2-3-9-22-19)23-24-25(15)20-18(29)17(28)16(27)13(10-26)31-20/h4-7,13,16-18,20,26-29H,2-3,8-10H2,1H3,(H,21,22)/t13-,16-,17+,18-,20-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(4-methoxyphenyl)-4-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)triazol-1-yl]oxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(4-methoxyphenyl)-4-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)triazol-1-yl]oxane-3,4,5-triol has a molecular weight of 433.47 g/mol, XLogP of -0.94, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(4-methoxyphenyl)-4-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)triazol-1-yl]oxane-3,4,5-triol is sourced from PubChem (CID 100977142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).