(2S)-2-[[5-[3-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanyl]propyl]thiophene-2-carbonyl]amino]pentanedioic acid

C17H21N5O6S2 — CID 135483994

IUPAC(2S)-2-[[5-[3-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanyl]propyl]thiophene-2-carbonyl]amino]pentanedioic acid
SMILESNc1nc(N)c(SCCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s2)c(=O)[nH]1
InChIInChI=1S/C17H21N5O6S2/c18-13-12(15(26)22-17(19)21-13)29-7-1-2-8-3-5-10(30-8)14(25)20-9(16(27)28)4-6-11(23)24/h3,5,9H,1-2,4,6-7H2,(H,20,25)(H,23,24)(H,27,28)(H5,18,19,21,22,26)/t9-/m0/s1
InChIKeyNQIQMFMYULMMGE-VIFPVBQESA-N
MW455.52 g/mol
LogP0.77
Rot. Bonds11

About (2S)-2-[[5-[3-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanyl]propyl]thiophene-2-carbonyl]amino]pentanedioic acid

(2S)-2-[[5-[3-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanyl]propyl]thiophene-2-carbonyl]amino]pentanedioic acid (PubChem CID 135483994) has the molecular formula C17H21N5O6S2 and a molecular weight of 455.52 g/mol. Its IUPAC name is (2S)-2-[[5-[3-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanyl]propyl]thiophene-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[3-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanyl]propyl]thiophene-2-carbonyl]amino]pentanedioic acid
PubChem CID135483994
Molecular FormulaC17H21N5O6S2
Molecular Weight455.52 g/mol
Exact Mass455.09
IUPAC Name(2S)-2-[[5-[3-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanyl]propyl]thiophene-2-carbonyl]amino]pentanedioic acid
SMILESNc1nc(N)c(SCCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s2)c(=O)[nH]1
InChIInChI=1S/C17H21N5O6S2/c18-13-12(15(26)22-17(19)21-13)29-7-1-2-8-3-5-10(30-8)14(25)20-9(16(27)28)4-6-11(23)24/h3,5,9H,1-2,4,6-7H2,(H,20,25)(H,23,24)(H,27,28)(H5,18,19,21,22,26)/t9-/m0/s1
InChIKeyNQIQMFMYULMMGE-VIFPVBQESA-N
XLogP0.77
TPSA201.49 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 50.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[3-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanyl]propyl]thiophene-2-carbonyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[5-[3-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanyl]propyl]thiophene-2-carbonyl]amino]pentanedioic acid (CID 135483994) is (2S)-2-[[5-[3-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanyl]propyl]thiophene-2-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[5-[3-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanyl]propyl]thiophene-2-carbonyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[5-[3-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanyl]propyl]thiophene-2-carbonyl]amino]pentanedioic acid is Nc1nc(N)c(SCCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s2)c(=O)[nH]1.
What is the InChIKey of (2S)-2-[[5-[3-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanyl]propyl]thiophene-2-carbonyl]amino]pentanedioic acid?
The InChIKey is NQIQMFMYULMMGE-VIFPVBQESA-N. The full InChI is InChI=1S/C17H21N5O6S2/c18-13-12(15(26)22-17(19)21-13)29-7-1-2-8-3-5-10(30-8)14(25)20-9(16(27)28)4-6-11(23)24/h3,5,9H,1-2,4,6-7H2,(H,20,25)(H,23,24)(H,27,28)(H5,18,19,21,22,26)/t9-/m0/s1.
What are the key properties of (2S)-2-[[5-[3-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanyl]propyl]thiophene-2-carbonyl]amino]pentanedioic acid?
(2S)-2-[[5-[3-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanyl]propyl]thiophene-2-carbonyl]amino]pentanedioic acid has a molecular weight of 455.52 g/mol, XLogP of 0.77, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[3-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanyl]propyl]thiophene-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 135483994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).