9-(1,3-dihydroxypropan-2-yloxymethyl)-2-methyl-1H-purin-6-one;[3-hydroxy-2-[(2-methyl-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate

C25H37N9O9 — CID 158366910

IUPAC9-(1,3-dihydroxypropan-2-yloxymethyl)-2-methyl-1H-purin-6-one;[3-hydroxy-2-[(2-methyl-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate
SMILESCc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1.Cc1nc2c(ncn2COC(CO)COC(=O)C(N)C(C)C)c(=O)[nH]1
InChIInChI=1S/C15H23N5O5.C10H14N4O4/c1-8(2)11(16)15(23)24-5-10(4-21)25-7-20-6-17-12-13(20)18-9(3)19-14(12)22;1-6-12-9-8(10(17)13-6)11-4-14(9)5-18-7(2-15)3-16/h6,8,10-11,21H,4-5,7,16H2,1-3H3,(H,18,19,22);4,7,15-16H,2-3,5H2,1H3,(H,12,13,17)
InChIKeyGUDIPZKUPYFGSM-UHFFFAOYSA-N
MW607.63 g/mol
LogP-1.96
Rot. Bonds13

About 9-(1,3-dihydroxypropan-2-yloxymethyl)-2-methyl-1H-purin-6-one;[3-hydroxy-2-[(2-methyl-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate

9-(1,3-dihydroxypropan-2-yloxymethyl)-2-methyl-1H-purin-6-one;[3-hydroxy-2-[(2-methyl-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate (PubChem CID 158366910) has the molecular formula C25H37N9O9 and a molecular weight of 607.63 g/mol. Its IUPAC name is 9-(1,3-dihydroxypropan-2-yloxymethyl)-2-methyl-1H-purin-6-one;[3-hydroxy-2-[(2-methyl-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name9-(1,3-dihydroxypropan-2-yloxymethyl)-2-methyl-1H-purin-6-one;[3-hydroxy-2-[(2-methyl-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate
PubChem CID158366910
Molecular FormulaC25H37N9O9
Molecular Weight607.63 g/mol
Exact Mass607.27
IUPAC Name9-(1,3-dihydroxypropan-2-yloxymethyl)-2-methyl-1H-purin-6-one;[3-hydroxy-2-[(2-methyl-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate
SMILESCc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1.Cc1nc2c(ncn2COC(CO)COC(=O)C(N)C(C)C)c(=O)[nH]1
InChIInChI=1S/C15H23N5O5.C10H14N4O4/c1-8(2)11(16)15(23)24-5-10(4-21)25-7-20-6-17-12-13(20)18-9(3)19-14(12)22;1-6-12-9-8(10(17)13-6)11-4-14(9)5-18-7(2-15)3-16/h6,8,10-11,21H,4-5,7,16H2,1-3H3,(H,18,19,22);4,7,15-16H,2-3,5H2,1H3,(H,12,13,17)
InChIKeyGUDIPZKUPYFGSM-UHFFFAOYSA-N
XLogP-1.96
TPSA258.61 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500607.63
LogP ≤ 5-1.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 9-(1,3-dihydroxypropan-2-yloxymethyl)-2-methyl-1H-purin-6-one;[3-hydroxy-2-[(2-methyl-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2R)-2-amino-3-methylbutanoate
CID 135543634
[3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-2-amino-3-methylbutanoate
CID 135465377
[3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate
CID 163202802
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135398740
[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-chloropropyl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate
CID 169433321
[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 1-aminocyclobutane-1-carboxylate
CID 139679517
[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 1-aminocyclodecane-1-carboxylate
CID 139679509
tris(2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate);dihydrochloride
CID 173044394
2-amino-9-(1-hydroxyhexan-2-yloxymethyl)-1H-purin-6-one
CID 135749844
2-amino-9-[[1-(4-chlorophenoxy)-3-hydroxypropan-2-yl]oxymethyl]-1H-purin-6-one
CID 135745173
9-(1-hydroxybutan-2-yloxymethyl)-2-(methylamino)-1H-purin-6-one
CID 135829676
[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl] 2-amino-3-methylbutanoate
CID 137151310

Frequently Asked Questions

What is the IUPAC name of 9-(1,3-dihydroxypropan-2-yloxymethyl)-2-methyl-1H-purin-6-one;[3-hydroxy-2-[(2-methyl-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate?
The IUPAC name of 9-(1,3-dihydroxypropan-2-yloxymethyl)-2-methyl-1H-purin-6-one;[3-hydroxy-2-[(2-methyl-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate (CID 158366910) is 9-(1,3-dihydroxypropan-2-yloxymethyl)-2-methyl-1H-purin-6-one;[3-hydroxy-2-[(2-methyl-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate.
What is the SMILES notation for 9-(1,3-dihydroxypropan-2-yloxymethyl)-2-methyl-1H-purin-6-one;[3-hydroxy-2-[(2-methyl-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate?
The canonical SMILES for 9-(1,3-dihydroxypropan-2-yloxymethyl)-2-methyl-1H-purin-6-one;[3-hydroxy-2-[(2-methyl-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate is Cc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1.Cc1nc2c(ncn2COC(CO)COC(=O)C(N)C(C)C)c(=O)[nH]1.
What is the InChIKey of 9-(1,3-dihydroxypropan-2-yloxymethyl)-2-methyl-1H-purin-6-one;[3-hydroxy-2-[(2-methyl-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate?
The InChIKey is GUDIPZKUPYFGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O5.C10H14N4O4/c1-8(2)11(16)15(23)24-5-10(4-21)25-7-20-6-17-12-13(20)18-9(3)19-14(12)22;1-6-12-9-8(10(17)13-6)11-4-14(9)5-18-7(2-15)3-16/h6,8,10-11,21H,4-5,7,16H2,1-3H3,(H,18,19,22);4,7,15-16H,2-3,5H2,1H3,(H,12,13,17).
What are the key properties of 9-(1,3-dihydroxypropan-2-yloxymethyl)-2-methyl-1H-purin-6-one;[3-hydroxy-2-[(2-methyl-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate?
9-(1,3-dihydroxypropan-2-yloxymethyl)-2-methyl-1H-purin-6-one;[3-hydroxy-2-[(2-methyl-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate has a molecular weight of 607.63 g/mol, XLogP of -1.96, 13 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-dihydroxypropan-2-yloxymethyl)-2-methyl-1H-purin-6-one;[3-hydroxy-2-[(2-methyl-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate is sourced from PubChem (CID 158366910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).