methyl 6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-7H-purin-9-ium-2-carboxylate

C16H18N5O3+ — CID 123394749

IUPACmethyl 6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-7H-purin-9-ium-2-carboxylate
SMILESCOC(=O)c1nc(N[C@H](CO)Cc2ccccc2)c2[nH]c[nH+]c2n1
InChIInChI=1S/C16H17N5O3/c1-24-16(23)15-20-13-12(17-9-18-13)14(21-15)19-11(8-22)7-10-5-3-2-4-6-10/h2-6,9,11,22H,7-8H2,1H3,(H2,17,18,19,20,21)/p+1/t11-/m0/s1
InChIKeyMIGOWQFQSIGXMT-NSHDSACASA-O
MW328.35 g/mol
LogP0.57
Rot. Bonds6

About methyl 6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-7H-purin-9-ium-2-carboxylate

methyl 6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-7H-purin-9-ium-2-carboxylate (PubChem CID 123394749) has the molecular formula C16H18N5O3+ and a molecular weight of 328.35 g/mol. Its IUPAC name is methyl 6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-7H-purin-9-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-7H-purin-9-ium-2-carboxylate
PubChem CID123394749
Molecular FormulaC16H18N5O3+
Molecular Weight328.35 g/mol
Exact Mass328.14
IUPAC Namemethyl 6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-7H-purin-9-ium-2-carboxylate
SMILESCOC(=O)c1nc(N[C@H](CO)Cc2ccccc2)c2[nH]c[nH+]c2n1
InChIInChI=1S/C16H17N5O3/c1-24-16(23)15-20-13-12(17-9-18-13)14(21-15)19-11(8-22)7-10-5-3-2-4-6-10/h2-6,9,11,22H,7-8H2,1H3,(H2,17,18,19,20,21)/p+1/t11-/m0/s1
InChIKeyMIGOWQFQSIGXMT-NSHDSACASA-O
XLogP0.57
TPSA114.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-7H-purin-9-ium-2-carboxylate?
The IUPAC name of methyl 6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-7H-purin-9-ium-2-carboxylate (CID 123394749) is methyl 6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-7H-purin-9-ium-2-carboxylate.
What is the SMILES notation for methyl 6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-7H-purin-9-ium-2-carboxylate?
The canonical SMILES for methyl 6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-7H-purin-9-ium-2-carboxylate is COC(=O)c1nc(N[C@H](CO)Cc2ccccc2)c2[nH]c[nH+]c2n1.
What is the InChIKey of methyl 6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-7H-purin-9-ium-2-carboxylate?
The InChIKey is MIGOWQFQSIGXMT-NSHDSACASA-O. The full InChI is InChI=1S/C16H17N5O3/c1-24-16(23)15-20-13-12(17-9-18-13)14(21-15)19-11(8-22)7-10-5-3-2-4-6-10/h2-6,9,11,22H,7-8H2,1H3,(H2,17,18,19,20,21)/p+1/t11-/m0/s1.
What are the key properties of methyl 6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-7H-purin-9-ium-2-carboxylate?
methyl 6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-7H-purin-9-ium-2-carboxylate has a molecular weight of 328.35 g/mol, XLogP of 0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-7H-purin-9-ium-2-carboxylate is sourced from PubChem (CID 123394749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).