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

C18H23N5O6S2 — CID 135548219

IUPAC(2S)-2-[[5-[3-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanyl]propyl]-3-methylthiophene-2-carbonyl]amino]pentanedioic acid
SMILESCc1cc(CCCSc2c(N)nc(N)[nH]c2=O)sc1C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C18H23N5O6S2/c1-8-7-9(3-2-6-30-13-14(19)22-18(20)23-16(13)27)31-12(8)15(26)21-10(17(28)29)4-5-11(24)25/h7,10H,2-6H2,1H3,(H,21,26)(H,24,25)(H,28,29)(H5,19,20,22,23,27)/t10-/m0/s1
InChIKeyQSMJJFQXDNSFGZ-JTQLQIEISA-N
MW469.55 g/mol
LogP1.08
Rot. Bonds11

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

(2S)-2-[[5-[3-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanyl]propyl]-3-methylthiophene-2-carbonyl]amino]pentanedioic acid (PubChem CID 135548219) has the molecular formula C18H23N5O6S2 and a molecular weight of 469.55 g/mol. Its IUPAC name is (2S)-2-[[5-[3-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanyl]propyl]-3-methylthiophene-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[3-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanyl]propyl]-3-methylthiophene-2-carbonyl]amino]pentanedioic acid
PubChem CID135548219
Molecular FormulaC18H23N5O6S2
Molecular Weight469.55 g/mol
Exact Mass469.11
IUPAC Name(2S)-2-[[5-[3-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanyl]propyl]-3-methylthiophene-2-carbonyl]amino]pentanedioic acid
SMILESCc1cc(CCCSc2c(N)nc(N)[nH]c2=O)sc1C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C18H23N5O6S2/c1-8-7-9(3-2-6-30-13-14(19)22-18(20)23-16(13)27)31-12(8)15(26)21-10(17(28)29)4-5-11(24)25/h7,10H,2-6H2,1H3,(H,21,26)(H,24,25)(H,28,29)(H5,19,20,22,23,27)/t10-/m0/s1
InChIKeyQSMJJFQXDNSFGZ-JTQLQIEISA-N
XLogP1.08
TPSA201.49 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 51.08
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]-3-methylthiophene-2-carbonyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[5-[3-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanyl]propyl]-3-methylthiophene-2-carbonyl]amino]pentanedioic acid (CID 135548219) is (2S)-2-[[5-[3-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanyl]propyl]-3-methylthiophene-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]-3-methylthiophene-2-carbonyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[5-[3-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanyl]propyl]-3-methylthiophene-2-carbonyl]amino]pentanedioic acid is Cc1cc(CCCSc2c(N)nc(N)[nH]c2=O)sc1C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[5-[3-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanyl]propyl]-3-methylthiophene-2-carbonyl]amino]pentanedioic acid?
The InChIKey is QSMJJFQXDNSFGZ-JTQLQIEISA-N. The full InChI is InChI=1S/C18H23N5O6S2/c1-8-7-9(3-2-6-30-13-14(19)22-18(20)23-16(13)27)31-12(8)15(26)21-10(17(28)29)4-5-11(24)25/h7,10H,2-6H2,1H3,(H,21,26)(H,24,25)(H,28,29)(H5,19,20,22,23,27)/t10-/m0/s1.
What are the key properties of (2S)-2-[[5-[3-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanyl]propyl]-3-methylthiophene-2-carbonyl]amino]pentanedioic acid?
(2S)-2-[[5-[3-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanyl]propyl]-3-methylthiophene-2-carbonyl]amino]pentanedioic acid has a molecular weight of 469.55 g/mol, XLogP of 1.08, 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]-3-methylthiophene-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 135548219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).