(2S)-2-[4-[4-[1-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-6-methyloxane-3,4-diol

C22H28N6O7 — CID 144652946

IUPAC(2S)-2-[4-[4-[1-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-6-methyloxane-3,4-diol
SMILESCC1CC(O)C(O)[C@@H](n2cc(-c3ccc(-c4cn([C@@H]5CC(O)[C@H](O)C(CO)O5)nn4)cc3)nn2)O1
InChIInChI=1S/C22H28N6O7/c1-11-6-16(30)21(33)22(34-11)28-9-15(24-26-28)13-4-2-12(3-5-13)14-8-27(25-23-14)19-7-17(31)20(32)18(10-29)35-19/h2-5,8-9,11,16-22,29-33H,6-7,10H2,1H3/t11?,16?,17?,18?,19-,20-,21?,22-/m0/s1
InChIKeyCCUHNCMAMJBTHB-YAOHXNLGSA-N
MW488.50 g/mol
LogP-0.77
Rot. Bonds5

About (2S)-2-[4-[4-[1-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-6-methyloxane-3,4-diol

(2S)-2-[4-[4-[1-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-6-methyloxane-3,4-diol (PubChem CID 144652946) has the molecular formula C22H28N6O7 and a molecular weight of 488.50 g/mol. Its IUPAC name is (2S)-2-[4-[4-[1-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-6-methyloxane-3,4-diol.

Molecular Properties

Compound Name(2S)-2-[4-[4-[1-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-6-methyloxane-3,4-diol
PubChem CID144652946
Molecular FormulaC22H28N6O7
Molecular Weight488.50 g/mol
Exact Mass488.20
IUPAC Name(2S)-2-[4-[4-[1-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-6-methyloxane-3,4-diol
SMILESCC1CC(O)C(O)[C@@H](n2cc(-c3ccc(-c4cn([C@@H]5CC(O)[C@H](O)C(CO)O5)nn4)cc3)nn2)O1
InChIInChI=1S/C22H28N6O7/c1-11-6-16(30)21(33)22(34-11)28-9-15(24-26-28)13-4-2-12(3-5-13)14-8-27(25-23-14)19-7-17(31)20(32)18(10-29)35-19/h2-5,8-9,11,16-22,29-33H,6-7,10H2,1H3/t11?,16?,17?,18?,19-,20-,21?,22-/m0/s1
InChIKeyCCUHNCMAMJBTHB-YAOHXNLGSA-N
XLogP-0.77
TPSA181.03 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.50
LogP ≤ 5-0.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze (2S)-2-[4-[4-[1-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-6-methyloxane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[4-[1-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-6-methyloxane-3,4-diol?
The IUPAC name of (2S)-2-[4-[4-[1-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-6-methyloxane-3,4-diol (CID 144652946) is (2S)-2-[4-[4-[1-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-6-methyloxane-3,4-diol.
What is the SMILES notation for (2S)-2-[4-[4-[1-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-6-methyloxane-3,4-diol?
The canonical SMILES for (2S)-2-[4-[4-[1-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-6-methyloxane-3,4-diol is CC1CC(O)C(O)[C@@H](n2cc(-c3ccc(-c4cn([C@@H]5CC(O)[C@H](O)C(CO)O5)nn4)cc3)nn2)O1.
What is the InChIKey of (2S)-2-[4-[4-[1-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-6-methyloxane-3,4-diol?
The InChIKey is CCUHNCMAMJBTHB-YAOHXNLGSA-N. The full InChI is InChI=1S/C22H28N6O7/c1-11-6-16(30)21(33)22(34-11)28-9-15(24-26-28)13-4-2-12(3-5-13)14-8-27(25-23-14)19-7-17(31)20(32)18(10-29)35-19/h2-5,8-9,11,16-22,29-33H,6-7,10H2,1H3/t11?,16?,17?,18?,19-,20-,21?,22-/m0/s1.
What are the key properties of (2S)-2-[4-[4-[1-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-6-methyloxane-3,4-diol?
(2S)-2-[4-[4-[1-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-6-methyloxane-3,4-diol has a molecular weight of 488.50 g/mol, XLogP of -0.77, 5 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[4-[1-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-6-methyloxane-3,4-diol is sourced from PubChem (CID 144652946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).