2-[4-[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]sulfonylguanidine

C19H27N9O3S — CID 118736159

IUPAC2-[4-[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]sulfonylguanidine
SMILESCC[C@H](CO)Nc1nc(Nc2ccc(S(=O)(=O)N=C(N)N)cc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C19H27N9O3S/c1-4-12(9-29)24-19-25-16(15-17(26-19)28(10-22-15)11(2)3)23-13-5-7-14(8-6-13)32(30,31)27-18(20)21/h5-8,10-12,29H,4,9H2,1-3H3,(H4,20,21,27)(H2,23,24,25,26)/t12-/m1/s1
InChIKeyGLOHKZHCPJEDOW-GFCCVEGCSA-N
MW461.55 g/mol
LogP1.30
Rot. Bonds9

About 2-[4-[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]sulfonylguanidine

2-[4-[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]sulfonylguanidine (PubChem CID 118736159) has the molecular formula C19H27N9O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is 2-[4-[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]sulfonylguanidine.

Molecular Properties

Compound Name2-[4-[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]sulfonylguanidine
PubChem CID118736159
Molecular FormulaC19H27N9O3S
Molecular Weight461.55 g/mol
Exact Mass461.20
IUPAC Name2-[4-[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]sulfonylguanidine
SMILESCC[C@H](CO)Nc1nc(Nc2ccc(S(=O)(=O)N=C(N)N)cc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C19H27N9O3S/c1-4-12(9-29)24-19-25-16(15-17(26-19)28(10-22-15)11(2)3)23-13-5-7-14(8-6-13)32(30,31)27-18(20)21/h5-8,10-12,29H,4,9H2,1-3H3,(H4,20,21,27)(H2,23,24,25,26)/t12-/m1/s1
InChIKeyGLOHKZHCPJEDOW-GFCCVEGCSA-N
XLogP1.30
TPSA186.43 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 51.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]sulfonylguanidine?
The IUPAC name of 2-[4-[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]sulfonylguanidine (CID 118736159) is 2-[4-[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]sulfonylguanidine.
What is the SMILES notation for 2-[4-[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]sulfonylguanidine?
The canonical SMILES for 2-[4-[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]sulfonylguanidine is CC[C@H](CO)Nc1nc(Nc2ccc(S(=O)(=O)N=C(N)N)cc2)c2ncn(C(C)C)c2n1.
What is the InChIKey of 2-[4-[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]sulfonylguanidine?
The InChIKey is GLOHKZHCPJEDOW-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H27N9O3S/c1-4-12(9-29)24-19-25-16(15-17(26-19)28(10-22-15)11(2)3)23-13-5-7-14(8-6-13)32(30,31)27-18(20)21/h5-8,10-12,29H,4,9H2,1-3H3,(H4,20,21,27)(H2,23,24,25,26)/t12-/m1/s1.
What are the key properties of 2-[4-[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]sulfonylguanidine?
2-[4-[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]sulfonylguanidine has a molecular weight of 461.55 g/mol, XLogP of 1.30, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]sulfonylguanidine is sourced from PubChem (CID 118736159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).