[(2R,3S,4R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylpentanoate

C19H27N7O5 — CID 25176127

IUPAC[(2R,3S,4R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylpentanoate
SMILESCC(C)C[C@H](N)C(=O)OC[C@H]1O[C@@H](n2cc3c4c(ncnc42)N(C)N=C3N)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H27N7O5/c1-8(2)4-10(20)19(29)30-6-11-13(27)14(28)18(31-11)26-5-9-12-16(22-7-23-17(12)26)25(3)24-15(9)21/h5,7-8,10-11,13-14,18,27-28H,4,6,20H2,1-3H3,(H2,21,24)/t10-,11+,13+,14+,18+/m0/s1
InChIKeyFHLUOFKMYGOWII-YMIVVKNQSA-N
MW433.47 g/mol
LogP-0.96
Rot. Bonds6

About [(2R,3S,4R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylpentanoate

[(2R,3S,4R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylpentanoate (PubChem CID 25176127) has the molecular formula C19H27N7O5 and a molecular weight of 433.47 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylpentanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylpentanoate
PubChem CID25176127
Molecular FormulaC19H27N7O5
Molecular Weight433.47 g/mol
Exact Mass433.21
IUPAC Name[(2R,3S,4R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylpentanoate
SMILESCC(C)C[C@H](N)C(=O)OC[C@H]1O[C@@H](n2cc3c4c(ncnc42)N(C)N=C3N)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H27N7O5/c1-8(2)4-10(20)19(29)30-6-11-13(27)14(28)18(31-11)26-5-9-12-16(22-7-23-17(12)26)25(3)24-15(9)21/h5,7-8,10-11,13-14,18,27-28H,4,6,20H2,1-3H3,(H2,21,24)/t10-,11+,13+,14+,18+/m0/s1
InChIKeyFHLUOFKMYGOWII-YMIVVKNQSA-N
XLogP-0.96
TPSA174.34 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.47
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze [(2R,3S,4R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylpentanoate with MolForge

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Related Compounds

sodium [5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 172872982
(2R,3R,4S,5R)-2-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 138675241
[(2R,3R,4R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-bis(4-oxopentanoyloxy)oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 56955430
[(2R,3R,4R,5R)-5-(5-acetamido-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 10719787
3-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 138113373
N-[2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-5-yl]nonanamide
CID 10718787
(2R,4R,5R)-2-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol;deuterioethyne;dichlorophosphoryloxybenzene;N,N-diethylethanamine;methyl 2-amino-3-methylbutanoate;methyl 2-[[[(2R,3R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;bis(methyl 2-[[chloro(phenoxy)phosphoryl]amino]-3-methylbutanoate)
CID 158259286
2-[[(2S,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-2,5-dihydrofuran-2-yl]methoxy]-2,5,5-trimethyl-1,3-dioxolan-4-one
CID 10525833
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate
CID 11667211
(3R)-3-amino-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoic acid
CID 16736570
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(butanoylamino)-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl]oxolan-2-yl]methyl acetate
CID 10673420
[5-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 75292990

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylpentanoate?
The IUPAC name of [(2R,3S,4R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylpentanoate (CID 25176127) is [(2R,3S,4R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylpentanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylpentanoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylpentanoate is CC(C)C[C@H](N)C(=O)OC[C@H]1O[C@@H](n2cc3c4c(ncnc42)N(C)N=C3N)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylpentanoate?
The InChIKey is FHLUOFKMYGOWII-YMIVVKNQSA-N. The full InChI is InChI=1S/C19H27N7O5/c1-8(2)4-10(20)19(29)30-6-11-13(27)14(28)18(31-11)26-5-9-12-16(22-7-23-17(12)26)25(3)24-15(9)21/h5,7-8,10-11,13-14,18,27-28H,4,6,20H2,1-3H3,(H2,21,24)/t10-,11+,13+,14+,18+/m0/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylpentanoate?
[(2R,3S,4R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylpentanoate has a molecular weight of 433.47 g/mol, XLogP of -0.96, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylpentanoate is sourced from PubChem (CID 25176127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).