N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]-7H-purine-6-sulfonamide

C35H35N5O5S — CID 54200460

IUPACN-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]-7H-purine-6-sulfonamide
SMILESCCC(c1cccc(NS(=O)(=O)c2ncnc3nc[nH]c23)c1)C1C(=O)CC(CCc2ccccc2)(CCc2ccccc2)OC1=O
InChIInChI=1S/C35H35N5O5S/c1-2-28(26-14-9-15-27(20-26)40-46(43,44)33-31-32(37-22-36-31)38-23-39-33)30-29(41)21-35(45-34(30)42,18-16-24-10-5-3-6-11-24)19-17-25-12-7-4-8-13-25/h3-15,20,22-23,28,30,40H,2,16-19,21H2,1H3,(H,36,37,38,39)
InChIKeyPOWHUUGIYLSIMM-UHFFFAOYSA-N
MW637.76 g/mol
LogP5.78
Rot. Bonds12

About N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]-7H-purine-6-sulfonamide

N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]-7H-purine-6-sulfonamide (PubChem CID 54200460) has the molecular formula C35H35N5O5S and a molecular weight of 637.76 g/mol. Its IUPAC name is N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]-7H-purine-6-sulfonamide.

Molecular Properties

Compound NameN-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]-7H-purine-6-sulfonamide
PubChem CID54200460
Molecular FormulaC35H35N5O5S
Molecular Weight637.76 g/mol
Exact Mass637.24
IUPAC NameN-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]-7H-purine-6-sulfonamide
SMILESCCC(c1cccc(NS(=O)(=O)c2ncnc3nc[nH]c23)c1)C1C(=O)CC(CCc2ccccc2)(CCc2ccccc2)OC1=O
InChIInChI=1S/C35H35N5O5S/c1-2-28(26-14-9-15-27(20-26)40-46(43,44)33-31-32(37-22-36-31)38-23-39-33)30-29(41)21-35(45-34(30)42,18-16-24-10-5-3-6-11-24)19-17-25-12-7-4-8-13-25/h3-15,20,22-23,28,30,40H,2,16-19,21H2,1H3,(H,36,37,38,39)
InChIKeyPOWHUUGIYLSIMM-UHFFFAOYSA-N
XLogP5.78
TPSA144.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.76
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]-7H-purine-6-sulfonamide?
The IUPAC name of N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]-7H-purine-6-sulfonamide (CID 54200460) is N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]-7H-purine-6-sulfonamide.
What is the SMILES notation for N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]-7H-purine-6-sulfonamide?
The canonical SMILES for N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]-7H-purine-6-sulfonamide is CCC(c1cccc(NS(=O)(=O)c2ncnc3nc[nH]c23)c1)C1C(=O)CC(CCc2ccccc2)(CCc2ccccc2)OC1=O.
What is the InChIKey of N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]-7H-purine-6-sulfonamide?
The InChIKey is POWHUUGIYLSIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O5S/c1-2-28(26-14-9-15-27(20-26)40-46(43,44)33-31-32(37-22-36-31)38-23-39-33)30-29(41)21-35(45-34(30)42,18-16-24-10-5-3-6-11-24)19-17-25-12-7-4-8-13-25/h3-15,20,22-23,28,30,40H,2,16-19,21H2,1H3,(H,36,37,38,39).
What are the key properties of N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]-7H-purine-6-sulfonamide?
N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]-7H-purine-6-sulfonamide has a molecular weight of 637.76 g/mol, XLogP of 5.78, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]-7H-purine-6-sulfonamide is sourced from PubChem (CID 54200460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).