2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetaldehyde

C9H10N4O3S — CID 3553591

IUPAC2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetaldehyde
SMILESCn1c(=O)c2[nH]c(SCC=O)nc2n(C)c1=O
InChIInChI=1S/C9H10N4O3S/c1-12-6-5(7(15)13(2)9(12)16)10-8(11-6)17-4-3-14/h3H,4H2,1-2H3,(H,10,11)
InChIKeyUINPTYYREPNLPD-UHFFFAOYSA-N
MW254.27 g/mol
LogP-0.75
Rot. Bonds3

About 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetaldehyde

2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetaldehyde (PubChem CID 3553591) has the molecular formula C9H10N4O3S and a molecular weight of 254.27 g/mol. Its IUPAC name is 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetaldehyde.

Molecular Properties

Compound Name2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetaldehyde
PubChem CID3553591
Molecular FormulaC9H10N4O3S
Molecular Weight254.27 g/mol
Exact Mass254.05
IUPAC Name2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetaldehyde
SMILESCn1c(=O)c2[nH]c(SCC=O)nc2n(C)c1=O
InChIInChI=1S/C9H10N4O3S/c1-12-6-5(7(15)13(2)9(12)16)10-8(11-6)17-4-3-14/h3H,4H2,1-2H3,(H,10,11)
InChIKeyUINPTYYREPNLPD-UHFFFAOYSA-N
XLogP-0.75
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetaldehyde?
The IUPAC name of 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetaldehyde (CID 3553591) is 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetaldehyde.
What is the SMILES notation for 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetaldehyde?
The canonical SMILES for 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetaldehyde is Cn1c(=O)c2[nH]c(SCC=O)nc2n(C)c1=O.
What is the InChIKey of 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetaldehyde?
The InChIKey is UINPTYYREPNLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3S/c1-12-6-5(7(15)13(2)9(12)16)10-8(11-6)17-4-3-14/h3H,4H2,1-2H3,(H,10,11).
What are the key properties of 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetaldehyde?
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetaldehyde has a molecular weight of 254.27 g/mol, XLogP of -0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetaldehyde is sourced from PubChem (CID 3553591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).