6-amino-8-[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]sulfanyl-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine

C20H25N9O3S2 — CID 122667824

IUPAC6-amino-8-[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]sulfanyl-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine
SMILESCOc1ccc(-c2cc[nH]c2)c(Sc2nc3c(N)ncnc3n2CCNCCNS(N)(=O)=O)c1
InChIInChI=1S/C20H25N9O3S2/c1-32-14-2-3-15(13-4-5-24-11-13)16(10-14)33-20-28-17-18(21)25-12-26-19(17)29(20)9-8-23-6-7-27-34(22,30)31/h2-5,10-12,23-24,27H,6-9H2,1H3,(H2,21,25,26)(H2,22,30,31)
InChIKeyMCIVSILOVVAXIN-UHFFFAOYSA-N
MW503.61 g/mol
LogP0.95
Rot. Bonds11

About 6-amino-8-[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]sulfanyl-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine

6-amino-8-[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]sulfanyl-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine (PubChem CID 122667824) has the molecular formula C20H25N9O3S2 and a molecular weight of 503.61 g/mol. Its IUPAC name is 6-amino-8-[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]sulfanyl-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine.

Molecular Properties

Compound Name6-amino-8-[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]sulfanyl-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine
PubChem CID122667824
Molecular FormulaC20H25N9O3S2
Molecular Weight503.61 g/mol
Exact Mass503.15
IUPAC Name6-amino-8-[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]sulfanyl-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine
SMILESCOc1ccc(-c2cc[nH]c2)c(Sc2nc3c(N)ncnc3n2CCNCCNS(N)(=O)=O)c1
InChIInChI=1S/C20H25N9O3S2/c1-32-14-2-3-15(13-4-5-24-11-13)16(10-14)33-20-28-17-18(21)25-12-26-19(17)29(20)9-8-23-6-7-27-34(22,30)31/h2-5,10-12,23-24,27H,6-9H2,1H3,(H2,21,25,26)(H2,22,30,31)
InChIKeyMCIVSILOVVAXIN-UHFFFAOYSA-N
XLogP0.95
TPSA178.86 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 50.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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 6-amino-8-[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]sulfanyl-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine?
The IUPAC name of 6-amino-8-[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]sulfanyl-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine (CID 122667824) is 6-amino-8-[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]sulfanyl-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine.
What is the SMILES notation for 6-amino-8-[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]sulfanyl-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine?
The canonical SMILES for 6-amino-8-[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]sulfanyl-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine is COc1ccc(-c2cc[nH]c2)c(Sc2nc3c(N)ncnc3n2CCNCCNS(N)(=O)=O)c1.
What is the InChIKey of 6-amino-8-[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]sulfanyl-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine?
The InChIKey is MCIVSILOVVAXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N9O3S2/c1-32-14-2-3-15(13-4-5-24-11-13)16(10-14)33-20-28-17-18(21)25-12-26-19(17)29(20)9-8-23-6-7-27-34(22,30)31/h2-5,10-12,23-24,27H,6-9H2,1H3,(H2,21,25,26)(H2,22,30,31).
What are the key properties of 6-amino-8-[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]sulfanyl-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine?
6-amino-8-[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]sulfanyl-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine has a molecular weight of 503.61 g/mol, XLogP of 0.95, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]sulfanyl-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine is sourced from PubChem (CID 122667824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).