[(2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl] 2-amino-3-methylbutanoate

C16H24N6O4 — CID 90008156

IUPAC[(2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl] 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)O[C@@H]1[C@H](O)[C@@H](CO)N[C@H]1c1c[nH]c2c(N)ncnc12
InChIInChI=1S/C16H24N6O4/c1-6(2)9(17)16(25)26-14-11(22-8(4-23)13(14)24)7-3-19-12-10(7)20-5-21-15(12)18/h3,5-6,8-9,11,13-14,19,22-24H,4,17H2,1-2H3,(H2,18,20,21)/t8-,9?,11+,13-,14+/m1/s1
InChIKeyFSGJHCUYMNQMCY-DBFMNPFTSA-N
MW364.41 g/mol
LogP-1.20
Rot. Bonds5

About [(2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl] 2-amino-3-methylbutanoate

[(2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl] 2-amino-3-methylbutanoate (PubChem CID 90008156) has the molecular formula C16H24N6O4 and a molecular weight of 364.41 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl] 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl] 2-amino-3-methylbutanoate
PubChem CID90008156
Molecular FormulaC16H24N6O4
Molecular Weight364.41 g/mol
Exact Mass364.19
IUPAC Name[(2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl] 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)O[C@@H]1[C@H](O)[C@@H](CO)N[C@H]1c1c[nH]c2c(N)ncnc12
InChIInChI=1S/C16H24N6O4/c1-6(2)9(17)16(25)26-14-11(22-8(4-23)13(14)24)7-3-19-12-10(7)20-5-21-15(12)18/h3,5-6,8-9,11,13-14,19,22-24H,4,17H2,1-2H3,(H2,18,20,21)/t8-,9?,11+,13-,14+/m1/s1
InChIKeyFSGJHCUYMNQMCY-DBFMNPFTSA-N
XLogP-1.20
TPSA172.40 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.41
LogP ≤ 5-1.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze [(2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl] 2-amino-3-methylbutanoate with MolForge

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Related Compounds

[(1S,2R,3R,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-hydroxy-3-(hydroxymethyl)cyclopentyl] (2S)-2-amino-3-methylbutanoate
CID 158456799
[(2S,3R,4S,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-carboxyoxy-5-(hydroxymethyl)pyrrolidin-3-yl] hydrogen carbonate
CID 90008224
(2S,3R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 58682811
[2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-formylpyrrolidin-3-yl] 2-amino-3-methylbutanoate
CID 123561821
2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-ethylpyrrolidine-3,4-diol
CID 21044337
(2S)-2-amino-2-[(2R,3R,4S,5S)-4-[(1S)-1-amino-1-carboxy-2-methylpropyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(hydroxymethyl)pyrrolidin-3-yl]-3-methylbutanoic acid
CID 118208350
(2R,3R,4S,5S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutoxy]methyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-3,4-diol
CID 129120952
[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 4-methyl-2-(methylamino)pentanoate
CID 123213746
2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-propylpyrrolidine-3,4-diol
CID 10171596
1-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxypyrrolidin-2-yl]methoxy]ethyl 2,2-dimethylpropanoate
CID 123478224
[(2R,3R,4S,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl hypoiodite
CID 129146423
N-[7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-methylpropanamide
CID 169076752

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl] 2-amino-3-methylbutanoate?
The IUPAC name of [(2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl] 2-amino-3-methylbutanoate (CID 90008156) is [(2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl] 2-amino-3-methylbutanoate.
What is the SMILES notation for [(2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl] 2-amino-3-methylbutanoate?
The canonical SMILES for [(2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl] 2-amino-3-methylbutanoate is CC(C)C(N)C(=O)O[C@@H]1[C@H](O)[C@@H](CO)N[C@H]1c1c[nH]c2c(N)ncnc12.
What is the InChIKey of [(2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl] 2-amino-3-methylbutanoate?
The InChIKey is FSGJHCUYMNQMCY-DBFMNPFTSA-N. The full InChI is InChI=1S/C16H24N6O4/c1-6(2)9(17)16(25)26-14-11(22-8(4-23)13(14)24)7-3-19-12-10(7)20-5-21-15(12)18/h3,5-6,8-9,11,13-14,19,22-24H,4,17H2,1-2H3,(H2,18,20,21)/t8-,9?,11+,13-,14+/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl] 2-amino-3-methylbutanoate?
[(2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl] 2-amino-3-methylbutanoate has a molecular weight of 364.41 g/mol, XLogP of -1.20, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl] 2-amino-3-methylbutanoate is sourced from PubChem (CID 90008156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).