dimethyl (2S)-2-[[2-[(2-acetamido-7H-purin-6-yl)amino]acetyl]amino]pentanedioate

C16H21N7O6 — CID 127050461

IUPACdimethyl (2S)-2-[[2-[(2-acetamido-7H-purin-6-yl)amino]acetyl]amino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)CNc1nc(NC(C)=O)nc2nc[nH]c12)C(=O)OC
InChIInChI=1S/C16H21N7O6/c1-8(24)20-16-22-13(12-14(23-16)19-7-18-12)17-6-10(25)21-9(15(27)29-3)4-5-11(26)28-2/h7,9H,4-6H2,1-3H3,(H,21,25)(H3,17,18,19,20,22,23,24)/t9-/m0/s1
InChIKeyXTXCOPZDNOJOML-VIFPVBQESA-N
MW407.39 g/mol
LogP-0.67
Rot. Bonds9

About dimethyl (2S)-2-[[2-[(2-acetamido-7H-purin-6-yl)amino]acetyl]amino]pentanedioate

dimethyl (2S)-2-[[2-[(2-acetamido-7H-purin-6-yl)amino]acetyl]amino]pentanedioate (PubChem CID 127050461) has the molecular formula C16H21N7O6 and a molecular weight of 407.39 g/mol. Its IUPAC name is dimethyl (2S)-2-[[2-[(2-acetamido-7H-purin-6-yl)amino]acetyl]amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[2-[(2-acetamido-7H-purin-6-yl)amino]acetyl]amino]pentanedioate
PubChem CID127050461
Molecular FormulaC16H21N7O6
Molecular Weight407.39 g/mol
Exact Mass407.16
IUPAC Namedimethyl (2S)-2-[[2-[(2-acetamido-7H-purin-6-yl)amino]acetyl]amino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)CNc1nc(NC(C)=O)nc2nc[nH]c12)C(=O)OC
InChIInChI=1S/C16H21N7O6/c1-8(24)20-16-22-13(12-14(23-16)19-7-18-12)17-6-10(25)21-9(15(27)29-3)4-5-11(26)28-2/h7,9H,4-6H2,1-3H3,(H,21,25)(H3,17,18,19,20,22,23,24)/t9-/m0/s1
InChIKeyXTXCOPZDNOJOML-VIFPVBQESA-N
XLogP-0.67
TPSA177.29 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 5-0.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[2-[(2-acetamido-7H-purin-6-yl)amino]acetyl]amino]pentanedioate?
The IUPAC name of dimethyl (2S)-2-[[2-[(2-acetamido-7H-purin-6-yl)amino]acetyl]amino]pentanedioate (CID 127050461) is dimethyl (2S)-2-[[2-[(2-acetamido-7H-purin-6-yl)amino]acetyl]amino]pentanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[2-[(2-acetamido-7H-purin-6-yl)amino]acetyl]amino]pentanedioate?
The canonical SMILES for dimethyl (2S)-2-[[2-[(2-acetamido-7H-purin-6-yl)amino]acetyl]amino]pentanedioate is COC(=O)CC[C@H](NC(=O)CNc1nc(NC(C)=O)nc2nc[nH]c12)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[[2-[(2-acetamido-7H-purin-6-yl)amino]acetyl]amino]pentanedioate?
The InChIKey is XTXCOPZDNOJOML-VIFPVBQESA-N. The full InChI is InChI=1S/C16H21N7O6/c1-8(24)20-16-22-13(12-14(23-16)19-7-18-12)17-6-10(25)21-9(15(27)29-3)4-5-11(26)28-2/h7,9H,4-6H2,1-3H3,(H,21,25)(H3,17,18,19,20,22,23,24)/t9-/m0/s1.
What are the key properties of dimethyl (2S)-2-[[2-[(2-acetamido-7H-purin-6-yl)amino]acetyl]amino]pentanedioate?
dimethyl (2S)-2-[[2-[(2-acetamido-7H-purin-6-yl)amino]acetyl]amino]pentanedioate has a molecular weight of 407.39 g/mol, XLogP of -0.67, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[[2-[(2-acetamido-7H-purin-6-yl)amino]acetyl]amino]pentanedioate is sourced from PubChem (CID 127050461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).