[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-methyloxolan-2-yl]methyl acetate;carbonic acid

C18H21N5O7 — CID 143771058

IUPAC[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-methyloxolan-2-yl]methyl acetate;carbonic acid
SMILESCC(=O)OCC1CC(C)C(n2cc3c(N)cc(=O)nc4c3c2N=CN4)O1.O=C(O)O
InChIInChI=1S/C17H19N5O4.CH2O3/c1-8-3-10(6-25-9(2)23)26-17(8)22-5-11-12(18)4-13(24)21-15-14(11)16(22)20-7-19-15;2-1(3)4/h4-5,7-8,10,17H,3,6,18H2,1-2H3,(H,19,20,21,24);(H2,2,3,4)
InChIKeyDUTAIGYDZFJCGB-UHFFFAOYSA-N
MW419.39 g/mol
LogP1.77
Rot. Bonds3

About [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-methyloxolan-2-yl]methyl acetate;carbonic acid

[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-methyloxolan-2-yl]methyl acetate;carbonic acid (PubChem CID 143771058) has the molecular formula C18H21N5O7 and a molecular weight of 419.39 g/mol. Its IUPAC name is [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-methyloxolan-2-yl]methyl acetate;carbonic acid.

Molecular Properties

Compound Name[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-methyloxolan-2-yl]methyl acetate;carbonic acid
PubChem CID143771058
Molecular FormulaC18H21N5O7
Molecular Weight419.39 g/mol
Exact Mass419.14
IUPAC Name[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-methyloxolan-2-yl]methyl acetate;carbonic acid
SMILESCC(=O)OCC1CC(C)C(n2cc3c(N)cc(=O)nc4c3c2N=CN4)O1.O=C(O)O
InChIInChI=1S/C17H19N5O4.CH2O3/c1-8-3-10(6-25-9(2)23)26-17(8)22-5-11-12(18)4-13(24)21-15-14(11)16(22)20-7-19-15;2-1(3)4/h4-5,7-8,10,17H,3,6,18H2,1-2H3,(H,19,20,21,24);(H2,2,3,4)
InChIKeyDUTAIGYDZFJCGB-UHFFFAOYSA-N
XLogP1.77
TPSA178.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2S,4S,5R)-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-methyloxolan-2-yl]methyl 3-morpholin-4-ylpropanoate
CID 136634767
[(2R,3R,4S,5R)-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)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl acetate
CID 158510802
[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)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl 2-methylpropanoate
CID 135879989
[(3R,4R,5R)-4-acetyloxy-5-(acetyloxymethyl)-2-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3-methyloxolan-3-yl] 3-morpholin-4-ylpropanoate
CID 136505065
[(2R,3R,4S,5R)-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-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 159939423
[(2R,3R,4S,5R)-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)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl hexanoate
CID 157327737
[3-[4-acetyloxy-5-(acetyloxymethyl)-3-hydroxy-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamoyloxymethyl 2-methylpropanoate
CID 135880003
3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaene-12-carboxamide
CID 135451476
[(2R,3R,5R)-3,4-dihydroxy-4-methyl-5-[12-(2-methylpropanoyloxymethoxycarbonylamino)-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl]oxolan-2-yl]methyl 2-methylpropanoate
CID 136505118
[(2S,4R,5R)-4-acetyloxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67463807
[(2S,4S,5R)-5-(5-amino-7-benzyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-4-methyloxolan-2-yl]methyl acetate
CID 142266647
[(2S,4R,5R)-4-acetyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67461244

Frequently Asked Questions

What is the IUPAC name of [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-methyloxolan-2-yl]methyl acetate;carbonic acid?
The IUPAC name of [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-methyloxolan-2-yl]methyl acetate;carbonic acid (CID 143771058) is [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-methyloxolan-2-yl]methyl acetate;carbonic acid.
What is the SMILES notation for [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-methyloxolan-2-yl]methyl acetate;carbonic acid?
The canonical SMILES for [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-methyloxolan-2-yl]methyl acetate;carbonic acid is CC(=O)OCC1CC(C)C(n2cc3c(N)cc(=O)nc4c3c2N=CN4)O1.O=C(O)O.
What is the InChIKey of [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-methyloxolan-2-yl]methyl acetate;carbonic acid?
The InChIKey is DUTAIGYDZFJCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4.CH2O3/c1-8-3-10(6-25-9(2)23)26-17(8)22-5-11-12(18)4-13(24)21-15-14(11)16(22)20-7-19-15;2-1(3)4/h4-5,7-8,10,17H,3,6,18H2,1-2H3,(H,19,20,21,24);(H2,2,3,4).
What are the key properties of [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-methyloxolan-2-yl]methyl acetate;carbonic acid?
[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-methyloxolan-2-yl]methyl acetate;carbonic acid has a molecular weight of 419.39 g/mol, XLogP of 1.77, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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-methyloxolan-2-yl]methyl acetate;carbonic acid is sourced from PubChem (CID 143771058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).