1-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-9-ium-9-yl]-1-cyclopropylpropyl]-3-propan-2-ylurea

C22H27BrN7O3S+ — CID 59154191

IUPAC1-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-9-ium-9-yl]-1-cyclopropylpropyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC(CC[n+]1c(Sc2cc3c(cc2Br)OCO3)[nH]c2c(N)ncnc21)C1CC1
InChIInChI=1S/C22H26BrN7O3S/c1-11(2)27-21(31)28-14(12-3-4-12)5-6-30-20-18(19(24)25-9-26-20)29-22(30)34-17-8-16-15(7-13(17)23)32-10-33-16/h7-9,11-12,14H,3-6,10H2,1-2H3,(H4,24,25,26,27,28,31)/p+1
InChIKeyMXYHHNWYDZTTMN-UHFFFAOYSA-O
MW549.48 g/mol
LogP3.35
Rot. Bonds8

About 1-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-9-ium-9-yl]-1-cyclopropylpropyl]-3-propan-2-ylurea

1-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-9-ium-9-yl]-1-cyclopropylpropyl]-3-propan-2-ylurea (PubChem CID 59154191) has the molecular formula C22H27BrN7O3S+ and a molecular weight of 549.48 g/mol. Its IUPAC name is 1-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-9-ium-9-yl]-1-cyclopropylpropyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-9-ium-9-yl]-1-cyclopropylpropyl]-3-propan-2-ylurea
PubChem CID59154191
Molecular FormulaC22H27BrN7O3S+
Molecular Weight549.48 g/mol
Exact Mass548.11
IUPAC Name1-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-9-ium-9-yl]-1-cyclopropylpropyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC(CC[n+]1c(Sc2cc3c(cc2Br)OCO3)[nH]c2c(N)ncnc21)C1CC1
InChIInChI=1S/C22H26BrN7O3S/c1-11(2)27-21(31)28-14(12-3-4-12)5-6-30-20-18(19(24)25-9-26-20)29-22(30)34-17-8-16-15(7-13(17)23)32-10-33-16/h7-9,11-12,14H,3-6,10H2,1-2H3,(H4,24,25,26,27,28,31)/p+1
InChIKeyMXYHHNWYDZTTMN-UHFFFAOYSA-O
XLogP3.35
TPSA131.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.48
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-9-ium-9-yl]-1-cyclopropylpropyl]-3-propan-2-ylurea?
The IUPAC name of 1-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-9-ium-9-yl]-1-cyclopropylpropyl]-3-propan-2-ylurea (CID 59154191) is 1-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-9-ium-9-yl]-1-cyclopropylpropyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-9-ium-9-yl]-1-cyclopropylpropyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-9-ium-9-yl]-1-cyclopropylpropyl]-3-propan-2-ylurea is CC(C)NC(=O)NC(CC[n+]1c(Sc2cc3c(cc2Br)OCO3)[nH]c2c(N)ncnc21)C1CC1.
What is the InChIKey of 1-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-9-ium-9-yl]-1-cyclopropylpropyl]-3-propan-2-ylurea?
The InChIKey is MXYHHNWYDZTTMN-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26BrN7O3S/c1-11(2)27-21(31)28-14(12-3-4-12)5-6-30-20-18(19(24)25-9-26-20)29-22(30)34-17-8-16-15(7-13(17)23)32-10-33-16/h7-9,11-12,14H,3-6,10H2,1-2H3,(H4,24,25,26,27,28,31)/p+1.
What are the key properties of 1-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-9-ium-9-yl]-1-cyclopropylpropyl]-3-propan-2-ylurea?
1-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-9-ium-9-yl]-1-cyclopropylpropyl]-3-propan-2-ylurea has a molecular weight of 549.48 g/mol, XLogP of 3.35, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-9-ium-9-yl]-1-cyclopropylpropyl]-3-propan-2-ylurea is sourced from PubChem (CID 59154191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).