(2S)-2-[[6-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]pentanedioic acid

C19H23N5O6S2 — CID 135497378

IUPAC(2S)-2-[[6-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]pentanedioic acid
SMILESNc1nc(N)c(SCC2CCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)sc3C2)c(=O)[nH]1
InChIInChI=1S/C19H23N5O6S2/c20-15-14(17(28)24-19(21)23-15)31-7-8-1-2-9-6-12(32-11(9)5-8)16(27)22-10(18(29)30)3-4-13(25)26/h6,8,10H,1-5,7H2,(H,22,27)(H,25,26)(H,29,30)(H5,20,21,23,24,28)/t8?,10-/m0/s1
InChIKeyZGMCQEIDLHETAQ-HTLJXXAVSA-N
MW481.56 g/mol
LogP0.94
Rot. Bonds9

About (2S)-2-[[6-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]pentanedioic acid

(2S)-2-[[6-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]pentanedioic acid (PubChem CID 135497378) has the molecular formula C19H23N5O6S2 and a molecular weight of 481.56 g/mol. Its IUPAC name is (2S)-2-[[6-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[6-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]pentanedioic acid
PubChem CID135497378
Molecular FormulaC19H23N5O6S2
Molecular Weight481.56 g/mol
Exact Mass481.11
IUPAC Name(2S)-2-[[6-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]pentanedioic acid
SMILESNc1nc(N)c(SCC2CCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)sc3C2)c(=O)[nH]1
InChIInChI=1S/C19H23N5O6S2/c20-15-14(17(28)24-19(21)23-15)31-7-8-1-2-9-6-12(32-11(9)5-8)16(27)22-10(18(29)30)3-4-13(25)26/h6,8,10H,1-5,7H2,(H,22,27)(H,25,26)(H,29,30)(H5,20,21,23,24,28)/t8?,10-/m0/s1
InChIKeyZGMCQEIDLHETAQ-HTLJXXAVSA-N
XLogP0.94
TPSA201.49 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.56
LogP ≤ 50.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[6-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[6-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]pentanedioic acid (CID 135497378) is (2S)-2-[[6-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[6-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[6-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]pentanedioic acid is Nc1nc(N)c(SCC2CCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)sc3C2)c(=O)[nH]1.
What is the InChIKey of (2S)-2-[[6-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]pentanedioic acid?
The InChIKey is ZGMCQEIDLHETAQ-HTLJXXAVSA-N. The full InChI is InChI=1S/C19H23N5O6S2/c20-15-14(17(28)24-19(21)23-15)31-7-8-1-2-9-6-12(32-11(9)5-8)16(27)22-10(18(29)30)3-4-13(25)26/h6,8,10H,1-5,7H2,(H,22,27)(H,25,26)(H,29,30)(H5,20,21,23,24,28)/t8?,10-/m0/s1.
What are the key properties of (2S)-2-[[6-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]pentanedioic acid?
(2S)-2-[[6-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]pentanedioic acid has a molecular weight of 481.56 g/mol, XLogP of 0.94, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 135497378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).