[(2R,3R,4S,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride

C16H25ClN6O4 — CID 71761401

IUPAC[(2R,3R,4S,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
SMILESCC(C)[C@H](N)C(=O)OC[C@H]1N[C@@H](c2c[nH]c3c(N)ncnc23)[C@H](O)[C@@H]1O.Cl
InChIInChI=1S/C16H24N6O4.ClH/c1-6(2)9(17)16(25)26-4-8-13(23)14(24)11(22-8)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);1H/t8-,9+,11+,13-,14+;/m1./s1
InChIKeyIMUJRDDDNMLRQU-NBIKUWKCSA-N
MW400.87 g/mol
LogP-0.78
Rot. Bonds5

About [(2R,3R,4S,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride

[(2R,3R,4S,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride (PubChem CID 71761401) has the molecular formula C16H25ClN6O4 and a molecular weight of 400.87 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
PubChem CID71761401
Molecular FormulaC16H25ClN6O4
Molecular Weight400.87 g/mol
Exact Mass400.16
IUPAC Name[(2R,3R,4S,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
SMILESCC(C)[C@H](N)C(=O)OC[C@H]1N[C@@H](c2c[nH]c3c(N)ncnc23)[C@H](O)[C@@H]1O.Cl
InChIInChI=1S/C16H24N6O4.ClH/c1-6(2)9(17)16(25)26-4-8-13(23)14(24)11(22-8)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);1H/t8-,9+,11+,13-,14+;/m1./s1
InChIKeyIMUJRDDDNMLRQU-NBIKUWKCSA-N
XLogP-0.78
TPSA172.40 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.87
LogP ≤ 5-0.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze [(2R,3R,4S,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride?
The IUPAC name of [(2R,3R,4S,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride (CID 71761401) is [(2R,3R,4S,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride.
What is the SMILES notation for [(2R,3R,4S,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride?
The canonical SMILES for [(2R,3R,4S,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride is CC(C)[C@H](N)C(=O)OC[C@H]1N[C@@H](c2c[nH]c3c(N)ncnc23)[C@H](O)[C@@H]1O.Cl.
What is the InChIKey of [(2R,3R,4S,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride?
The InChIKey is IMUJRDDDNMLRQU-NBIKUWKCSA-N. The full InChI is InChI=1S/C16H24N6O4.ClH/c1-6(2)9(17)16(25)26-4-8-13(23)14(24)11(22-8)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);1H/t8-,9+,11+,13-,14+;/m1./s1.
What are the key properties of [(2R,3R,4S,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride?
[(2R,3R,4S,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride has a molecular weight of 400.87 g/mol, XLogP of -0.78, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride is sourced from PubChem (CID 71761401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).