[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

C23H29N5O7 — CID 135879972

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-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1OC(n2cc3c(N)cc(=O)nc4c3c2N=CN4)C(C)(O)C1OC(=O)C(C)C
InChIInChI=1S/C23H29N5O7/c1-10(2)20(30)33-8-14-17(35-21(31)11(3)4)23(5,32)22(34-14)28-7-12-13(24)6-15(29)27-18-16(12)19(28)26-9-25-18/h6-7,9-11,14,17,22,32H,8,24H2,1-5H3,(H,25,26,27,29)
InChIKeyOARJSCSFYYIGME-UHFFFAOYSA-N
MW487.51 g/mol
LogP1.48
Rot. Bonds6

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-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

[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 (PubChem CID 135879972) has the molecular formula C23H29N5O7 and a molecular weight of 487.51 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-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.

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-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
PubChem CID135879972
Molecular FormulaC23H29N5O7
Molecular Weight487.51 g/mol
Exact Mass487.21
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-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1OC(n2cc3c(N)cc(=O)nc4c3c2N=CN4)C(C)(O)C1OC(=O)C(C)C
InChIInChI=1S/C23H29N5O7/c1-10(2)20(30)33-8-14-17(35-21(31)11(3)4)23(5,32)22(34-14)28-7-12-13(24)6-15(29)27-18-16(12)19(28)26-9-25-18/h6-7,9-11,14,17,22,32H,8,24H2,1-5H3,(H,25,26,27,29)
InChIKeyOARJSCSFYYIGME-UHFFFAOYSA-N
XLogP1.48
TPSA167.36 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.51
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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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-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
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-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (CID 135879972) 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-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.
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-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
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-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is CC(C)C(=O)OCC1OC(n2cc3c(N)cc(=O)nc4c3c2N=CN4)C(C)(O)C1OC(=O)C(C)C.
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-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
The InChIKey is OARJSCSFYYIGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O7/c1-10(2)20(30)33-8-14-17(35-21(31)11(3)4)23(5,32)22(34-14)28-7-12-13(24)6-15(29)27-18-16(12)19(28)26-9-25-18/h6-7,9-11,14,17,22,32H,8,24H2,1-5H3,(H,25,26,27,29).
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-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
[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 has a molecular weight of 487.51 g/mol, XLogP of 1.48, 6 rotatable bonds, 3 hydrogen bond donors, and 12 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-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 135879972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).