[3-acetyloxy-5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl acetate

C19H21N5O7 — CID 135879973

IUPAC[3-acetyloxy-5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(n2cc3c(N)cc(=O)nc4c3c2N=CN4)C(C)(O)C1OC(C)=O
InChIInChI=1S/C19H21N5O7/c1-8(25)29-6-12-15(30-9(2)26)19(3,28)18(31-12)24-5-10-11(20)4-13(27)23-16-14(10)17(24)22-7-21-16/h4-5,7,12,15,18,28H,6,20H2,1-3H3,(H,21,22,23,27)
InChIKeyQXOMXROGDNDUOS-UHFFFAOYSA-N
MW431.41 g/mol
LogP0.21
Rot. Bonds4

About [3-acetyloxy-5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl acetate

[3-acetyloxy-5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl acetate (PubChem CID 135879973) has the molecular formula C19H21N5O7 and a molecular weight of 431.41 g/mol. Its IUPAC name is [3-acetyloxy-5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3-acetyloxy-5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl acetate
PubChem CID135879973
Molecular FormulaC19H21N5O7
Molecular Weight431.41 g/mol
Exact Mass431.14
IUPAC Name[3-acetyloxy-5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(n2cc3c(N)cc(=O)nc4c3c2N=CN4)C(C)(O)C1OC(C)=O
InChIInChI=1S/C19H21N5O7/c1-8(25)29-6-12-15(30-9(2)26)19(3,28)18(31-12)24-5-10-11(20)4-13(27)23-16-14(10)17(24)22-7-21-16/h4-5,7,12,15,18,28H,6,20H2,1-3H3,(H,21,22,23,27)
InChIKeyQXOMXROGDNDUOS-UHFFFAOYSA-N
XLogP0.21
TPSA167.36 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.41
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze [3-acetyloxy-5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl acetate?
The IUPAC name of [3-acetyloxy-5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl acetate (CID 135879973) is [3-acetyloxy-5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl acetate.
What is the SMILES notation for [3-acetyloxy-5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl acetate?
The canonical SMILES for [3-acetyloxy-5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl acetate is CC(=O)OCC1OC(n2cc3c(N)cc(=O)nc4c3c2N=CN4)C(C)(O)C1OC(C)=O.
What is the InChIKey of [3-acetyloxy-5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl acetate?
The InChIKey is QXOMXROGDNDUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O7/c1-8(25)29-6-12-15(30-9(2)26)19(3,28)18(31-12)24-5-10-11(20)4-13(27)23-16-14(10)17(24)22-7-21-16/h4-5,7,12,15,18,28H,6,20H2,1-3H3,(H,21,22,23,27).
What are the key properties of [3-acetyloxy-5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl acetate?
[3-acetyloxy-5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl acetate has a molecular weight of 431.41 g/mol, XLogP of 0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl acetate is sourced from PubChem (CID 135879973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).