(2R,3S,4S)-2-(3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-ylmethoxy)pentane-1,3,4-triol

C14H19N5O4 — CID 70961937

IUPAC(2R,3S,4S)-2-(3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-ylmethoxy)pentane-1,3,4-triol
SMILESC[C@H](O)[C@H](O)[C@@H](CO)OCn1cc2c3c(ncnc31)NCC=N2
InChIInChI=1S/C14H19N5O4/c1-8(21)12(22)10(5-20)23-7-19-4-9-11-13(16-3-2-15-9)17-6-18-14(11)19/h2,4,6,8,10,12,20-22H,3,5,7H2,1H3,(H,16,17,18)/t8-,10+,12-/m0/s1
InChIKeyFFEVPOMTMMPRIE-XRNSZHNASA-N
MW321.34 g/mol
LogP-0.36
Rot. Bonds6

About (2R,3S,4S)-2-(3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-ylmethoxy)pentane-1,3,4-triol

(2R,3S,4S)-2-(3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-ylmethoxy)pentane-1,3,4-triol (PubChem CID 70961937) has the molecular formula C14H19N5O4 and a molecular weight of 321.34 g/mol. Its IUPAC name is (2R,3S,4S)-2-(3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-ylmethoxy)pentane-1,3,4-triol.

Molecular Properties

Compound Name(2R,3S,4S)-2-(3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-ylmethoxy)pentane-1,3,4-triol
PubChem CID70961937
Molecular FormulaC14H19N5O4
Molecular Weight321.34 g/mol
Exact Mass321.14
IUPAC Name(2R,3S,4S)-2-(3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-ylmethoxy)pentane-1,3,4-triol
SMILESC[C@H](O)[C@H](O)[C@@H](CO)OCn1cc2c3c(ncnc31)NCC=N2
InChIInChI=1S/C14H19N5O4/c1-8(21)12(22)10(5-20)23-7-19-4-9-11-13(16-3-2-15-9)17-6-18-14(11)19/h2,4,6,8,10,12,20-22H,3,5,7H2,1H3,(H,16,17,18)/t8-,10+,12-/m0/s1
InChIKeyFFEVPOMTMMPRIE-XRNSZHNASA-N
XLogP-0.36
TPSA125.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3S,4S)-2-(3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-ylmethoxy)pentane-1,3,4-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-2-(3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-ylmethoxy)pentane-1,3,4-triol?
The IUPAC name of (2R,3S,4S)-2-(3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-ylmethoxy)pentane-1,3,4-triol (CID 70961937) is (2R,3S,4S)-2-(3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-ylmethoxy)pentane-1,3,4-triol.
What is the SMILES notation for (2R,3S,4S)-2-(3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-ylmethoxy)pentane-1,3,4-triol?
The canonical SMILES for (2R,3S,4S)-2-(3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-ylmethoxy)pentane-1,3,4-triol is C[C@H](O)[C@H](O)[C@@H](CO)OCn1cc2c3c(ncnc31)NCC=N2.
What is the InChIKey of (2R,3S,4S)-2-(3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-ylmethoxy)pentane-1,3,4-triol?
The InChIKey is FFEVPOMTMMPRIE-XRNSZHNASA-N. The full InChI is InChI=1S/C14H19N5O4/c1-8(21)12(22)10(5-20)23-7-19-4-9-11-13(16-3-2-15-9)17-6-18-14(11)19/h2,4,6,8,10,12,20-22H,3,5,7H2,1H3,(H,16,17,18)/t8-,10+,12-/m0/s1.
What are the key properties of (2R,3S,4S)-2-(3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-ylmethoxy)pentane-1,3,4-triol?
(2R,3S,4S)-2-(3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-ylmethoxy)pentane-1,3,4-triol has a molecular weight of 321.34 g/mol, XLogP of -0.36, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-2-(3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-ylmethoxy)pentane-1,3,4-triol is sourced from PubChem (CID 70961937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).