4-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]benzene-1,2-diol

C19H26N6O3 — CID 10200164

IUPAC4-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]benzene-1,2-diol
SMILESCCC(CO)Nc1nc(NCc2ccc(O)c(O)c2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C19H26N6O3/c1-4-13(9-26)22-19-23-17(16-18(24-19)25(10-21-16)11(2)3)20-8-12-5-6-14(27)15(28)7-12/h5-7,10-11,13,26-28H,4,8-9H2,1-3H3,(H2,20,22,23,24)
InChIKeyDEZJPTPBNXJPAP-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.61
Rot. Bonds8

About 4-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]benzene-1,2-diol

4-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]benzene-1,2-diol (PubChem CID 10200164) has the molecular formula C19H26N6O3 and a molecular weight of 386.46 g/mol. Its IUPAC name is 4-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]benzene-1,2-diol
PubChem CID10200164
Molecular FormulaC19H26N6O3
Molecular Weight386.46 g/mol
Exact Mass386.21
IUPAC Name4-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]benzene-1,2-diol
SMILESCCC(CO)Nc1nc(NCc2ccc(O)c(O)c2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C19H26N6O3/c1-4-13(9-26)22-19-23-17(16-18(24-19)25(10-21-16)11(2)3)20-8-12-5-6-14(27)15(28)7-12/h5-7,10-11,13,26-28H,4,8-9H2,1-3H3,(H2,20,22,23,24)
InChIKeyDEZJPTPBNXJPAP-UHFFFAOYSA-N
XLogP2.61
TPSA128.35 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]benzene-1,2-diol (CID 10200164) is 4-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]benzene-1,2-diol is CCC(CO)Nc1nc(NCc2ccc(O)c(O)c2)c2ncn(C(C)C)c2n1.
What is the InChIKey of 4-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]benzene-1,2-diol?
The InChIKey is DEZJPTPBNXJPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3/c1-4-13(9-26)22-19-23-17(16-18(24-19)25(10-21-16)11(2)3)20-8-12-5-6-14(27)15(28)7-12/h5-7,10-11,13,26-28H,4,8-9H2,1-3H3,(H2,20,22,23,24).
What are the key properties of 4-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]benzene-1,2-diol?
4-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]benzene-1,2-diol has a molecular weight of 386.46 g/mol, XLogP of 2.61, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]benzene-1,2-diol is sourced from PubChem (CID 10200164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).