(3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol;(3R)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol;(3R)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol

C62H88N18O3 — CID 157489436

IUPAC(3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol;(3R)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol;(3R)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol
SMILESCC[C@@H](Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1)C(C)(C)O.CC[C@@H](Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1)C(C)O.CC[C@H](Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1)C(C)(C)O
InChIInChI=1S/2C21H30N6O.C20H28N6O/c2*1-6-16(21(4,5)28)24-20-25-18(22-12-15-10-8-7-9-11-15)17-19(26-20)27(13-23-17)14(2)3;1-5-16(14(4)27)23-20-24-18(21-11-15-9-7-6-8-10-15)17-19(25-20)26(12-22-17)13(2)3/h2*7-11,13-14,16,28H,6,12H2,1-5H3,(H2,22,24,25,26);6-10,12-14,16,27H,5,11H2,1-4H3,(H2,21,23,24,25)/t2*16-;14?,16-/m101/s1
InChIKeyBXCFDOQIFMHVPW-JSZAONOKSA-N
MW1133.51 g/mol
LogP11.55
Rot. Bonds24

About (3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol;(3R)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol;(3R)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol

(3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol;(3R)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol;(3R)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol (PubChem CID 157489436) has the molecular formula C62H88N18O3 and a molecular weight of 1133.51 g/mol. Its IUPAC name is (3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol;(3R)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol;(3R)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol.

Molecular Properties

Compound Name(3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol;(3R)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol;(3R)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol
PubChem CID157489436
Molecular FormulaC62H88N18O3
Molecular Weight1133.51 g/mol
Exact Mass1132.73
IUPAC Name(3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol;(3R)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol;(3R)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol
SMILESCC[C@@H](Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1)C(C)(C)O.CC[C@@H](Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1)C(C)O.CC[C@H](Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1)C(C)(C)O
InChIInChI=1S/2C21H30N6O.C20H28N6O/c2*1-6-16(21(4,5)28)24-20-25-18(22-12-15-10-8-7-9-11-15)17-19(26-20)27(13-23-17)14(2)3;1-5-16(14(4)27)23-20-24-18(21-11-15-9-7-6-8-10-15)17-19(25-20)26(12-22-17)13(2)3/h2*7-11,13-14,16,28H,6,12H2,1-5H3,(H2,22,24,25,26);6-10,12-14,16,27H,5,11H2,1-4H3,(H2,21,23,24,25)/t2*16-;14?,16-/m101/s1
InChIKeyBXCFDOQIFMHVPW-JSZAONOKSA-N
XLogP11.55
TPSA263.67 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001133.51
LogP ≤ 511.55
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Analyze (3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol;(3R)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol;(3R)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol;(3R)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol;(3R)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol?
The IUPAC name of (3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol;(3R)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol;(3R)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol (CID 157489436) is (3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol;(3R)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol;(3R)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol.
What is the SMILES notation for (3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol;(3R)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol;(3R)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol?
The canonical SMILES for (3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol;(3R)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol;(3R)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol is CC[C@@H](Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1)C(C)(C)O.CC[C@@H](Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1)C(C)O.CC[C@H](Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1)C(C)(C)O.
What is the InChIKey of (3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol;(3R)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol;(3R)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol?
The InChIKey is BXCFDOQIFMHVPW-JSZAONOKSA-N. The full InChI is InChI=1S/2C21H30N6O.C20H28N6O/c2*1-6-16(21(4,5)28)24-20-25-18(22-12-15-10-8-7-9-11-15)17-19(26-20)27(13-23-17)14(2)3;1-5-16(14(4)27)23-20-24-18(21-11-15-9-7-6-8-10-15)17-19(25-20)26(12-22-17)13(2)3/h2*7-11,13-14,16,28H,6,12H2,1-5H3,(H2,22,24,25,26);6-10,12-14,16,27H,5,11H2,1-4H3,(H2,21,23,24,25)/t2*16-;14?,16-/m101/s1.
What are the key properties of (3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol;(3R)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol;(3R)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol?
(3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol;(3R)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol;(3R)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol has a molecular weight of 1133.51 g/mol, XLogP of 11.55, 24 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol;(3R)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol;(3R)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol is sourced from PubChem (CID 157489436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).