[(2R,3S,4R,5R)-5-(3-amino-11,13-dioxo-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate

C20H18N6O7 — CID 73350443

IUPAC[(2R,3S,4R,5R)-5-(3-amino-11,13-dioxo-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate
SMILESNc1ncnc2c1c1c(=O)[nH]c(=O)[nH]c1n2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H18N6O7/c21-14-10-11-16(24-20(31)25-17(11)29)26(15(10)23-7-22-14)18-13(28)12(27)9(33-18)6-32-19(30)8-4-2-1-3-5-8/h1-5,7,9,12-13,18,27-28H,6H2,(H2,21,22,23)(H2,24,25,29,31)/t9-,12-,13-,18-/m1/s1
InChIKeyCOZVXJGTOOWKBG-ACDAHVMNSA-N
MW454.40 g/mol
LogP-0.98
Rot. Bonds4

About [(2R,3S,4R,5R)-5-(3-amino-11,13-dioxo-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate

[(2R,3S,4R,5R)-5-(3-amino-11,13-dioxo-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate (PubChem CID 73350443) has the molecular formula C20H18N6O7 and a molecular weight of 454.40 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(3-amino-11,13-dioxo-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(3-amino-11,13-dioxo-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate
PubChem CID73350443
Molecular FormulaC20H18N6O7
Molecular Weight454.40 g/mol
Exact Mass454.12
IUPAC Name[(2R,3S,4R,5R)-5-(3-amino-11,13-dioxo-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate
SMILESNc1ncnc2c1c1c(=O)[nH]c(=O)[nH]c1n2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H18N6O7/c21-14-10-11-16(24-20(31)25-17(11)29)26(15(10)23-7-22-14)18-13(28)12(27)9(33-18)6-32-19(30)8-4-2-1-3-5-8/h1-5,7,9,12-13,18,27-28H,6H2,(H2,21,22,23)(H2,24,25,29,31)/t9-,12-,13-,18-/m1/s1
InChIKeyCOZVXJGTOOWKBG-ACDAHVMNSA-N
XLogP-0.98
TPSA198.44 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.40
LogP ≤ 5-0.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze [(2R,3S,4R,5R)-5-(3-amino-11,13-dioxo-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate
CID 155937194
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;N,N-diethylethanamine
CID 67863004
[(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 66842738
13-amino-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-3-one
CID 135543622
[(2S,3S,4S,5S)-5-(5-amino-3-oxo-1,4-dihydro-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 678090
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 175677161
[(2R,3S,4S,5R)-3,4-dihydroxy-5-(2-oxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10787600
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-imino-2,4-dioxo-1H-pyrimido[4,5-d]pyrimidin-8-yl)oxolan-2-yl]methyl benzoate;methanol
CID 139061124
benzoic acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione
CID 174549240
[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59064291
[(2R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 149001701
[(2R,3R,4S,5R)-5-(4-amino-3-methoxypyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 151172736

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(3-amino-11,13-dioxo-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4R,5R)-5-(3-amino-11,13-dioxo-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate (CID 73350443) is [(2R,3S,4R,5R)-5-(3-amino-11,13-dioxo-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(3-amino-11,13-dioxo-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(3-amino-11,13-dioxo-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate is Nc1ncnc2c1c1c(=O)[nH]c(=O)[nH]c1n2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(3-amino-11,13-dioxo-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate?
The InChIKey is COZVXJGTOOWKBG-ACDAHVMNSA-N. The full InChI is InChI=1S/C20H18N6O7/c21-14-10-11-16(24-20(31)25-17(11)29)26(15(10)23-7-22-14)18-13(28)12(27)9(33-18)6-32-19(30)8-4-2-1-3-5-8/h1-5,7,9,12-13,18,27-28H,6H2,(H2,21,22,23)(H2,24,25,29,31)/t9-,12-,13-,18-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(3-amino-11,13-dioxo-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate?
[(2R,3S,4R,5R)-5-(3-amino-11,13-dioxo-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate has a molecular weight of 454.40 g/mol, XLogP of -0.98, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(3-amino-11,13-dioxo-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 73350443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).