benzyl N-[9-[[4-(hydroxymethyl)phenyl]methyl]purin-6-yl]carbamate;dichloromethane;[4-[[6-(phenylmethoxycarbonylamino)purin-9-yl]methyl]phenyl]methyl 2-ethylbutanoate

C49H50Cl2N10O7 — CID 159728754

IUPACbenzyl N-[9-[[4-(hydroxymethyl)phenyl]methyl]purin-6-yl]carbamate;dichloromethane;[4-[[6-(phenylmethoxycarbonylamino)purin-9-yl]methyl]phenyl]methyl 2-ethylbutanoate
SMILESCCC(CC)C(=O)OCc1ccc(Cn2cnc3c(NC(=O)OCc4ccccc4)ncnc32)cc1.ClCCl.O=C(Nc1ncnc2c1ncn2Cc1ccc(CO)cc1)OCc1ccccc1
InChIInChI=1S/C27H29N5O4.C21H19N5O3.CH2Cl2/c1-3-22(4-2)26(33)35-15-21-12-10-19(11-13-21)14-32-18-30-23-24(28-17-29-25(23)32)31-27(34)36-16-20-8-6-5-7-9-20;27-11-16-8-6-15(7-9-16)10-26-14-24-18-19(22-13-23-20(18)26)25-21(28)29-12-17-4-2-1-3-5-17;2-1-3/h5-13,17-18,22H,3-4,14-16H2,1-2H3,(H,28,29,31,34);1-9,13-14,27H,10-12H2,(H,22,23,25,28);1H2
InChIKeyNAYVQJSGAQBWBB-UHFFFAOYSA-N
MW961.91 g/mol
LogP9.64
Rot. Bonds16

About benzyl N-[9-[[4-(hydroxymethyl)phenyl]methyl]purin-6-yl]carbamate;dichloromethane;[4-[[6-(phenylmethoxycarbonylamino)purin-9-yl]methyl]phenyl]methyl 2-ethylbutanoate

benzyl N-[9-[[4-(hydroxymethyl)phenyl]methyl]purin-6-yl]carbamate;dichloromethane;[4-[[6-(phenylmethoxycarbonylamino)purin-9-yl]methyl]phenyl]methyl 2-ethylbutanoate (PubChem CID 159728754) has the molecular formula C49H50Cl2N10O7 and a molecular weight of 961.91 g/mol. Its IUPAC name is benzyl N-[9-[[4-(hydroxymethyl)phenyl]methyl]purin-6-yl]carbamate;dichloromethane;[4-[[6-(phenylmethoxycarbonylamino)purin-9-yl]methyl]phenyl]methyl 2-ethylbutanoate.

Molecular Properties

Compound Namebenzyl N-[9-[[4-(hydroxymethyl)phenyl]methyl]purin-6-yl]carbamate;dichloromethane;[4-[[6-(phenylmethoxycarbonylamino)purin-9-yl]methyl]phenyl]methyl 2-ethylbutanoate
PubChem CID159728754
Molecular FormulaC49H50Cl2N10O7
Molecular Weight961.91 g/mol
Exact Mass960.32
IUPAC Namebenzyl N-[9-[[4-(hydroxymethyl)phenyl]methyl]purin-6-yl]carbamate;dichloromethane;[4-[[6-(phenylmethoxycarbonylamino)purin-9-yl]methyl]phenyl]methyl 2-ethylbutanoate
SMILESCCC(CC)C(=O)OCc1ccc(Cn2cnc3c(NC(=O)OCc4ccccc4)ncnc32)cc1.ClCCl.O=C(Nc1ncnc2c1ncn2Cc1ccc(CO)cc1)OCc1ccccc1
InChIInChI=1S/C27H29N5O4.C21H19N5O3.CH2Cl2/c1-3-22(4-2)26(33)35-15-21-12-10-19(11-13-21)14-32-18-30-23-24(28-17-29-25(23)32)31-27(34)36-16-20-8-6-5-7-9-20;27-11-16-8-6-15(7-9-16)10-26-14-24-18-19(22-13-23-20(18)26)25-21(28)29-12-17-4-2-1-3-5-17;2-1-3/h5-13,17-18,22H,3-4,14-16H2,1-2H3,(H,28,29,31,34);1-9,13-14,27H,10-12H2,(H,22,23,25,28);1H2
InChIKeyNAYVQJSGAQBWBB-UHFFFAOYSA-N
XLogP9.64
TPSA210.39 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.91
LogP ≤ 59.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze benzyl N-[9-[[4-(hydroxymethyl)phenyl]methyl]purin-6-yl]carbamate;dichloromethane;[4-[[6-(phenylmethoxycarbonylamino)purin-9-yl]methyl]phenyl]methyl 2-ethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[9-[[4-(hydroxymethyl)phenyl]methyl]purin-6-yl]carbamate;dichloromethane;[4-[[6-(phenylmethoxycarbonylamino)purin-9-yl]methyl]phenyl]methyl 2-ethylbutanoate?
The IUPAC name of benzyl N-[9-[[4-(hydroxymethyl)phenyl]methyl]purin-6-yl]carbamate;dichloromethane;[4-[[6-(phenylmethoxycarbonylamino)purin-9-yl]methyl]phenyl]methyl 2-ethylbutanoate (CID 159728754) is benzyl N-[9-[[4-(hydroxymethyl)phenyl]methyl]purin-6-yl]carbamate;dichloromethane;[4-[[6-(phenylmethoxycarbonylamino)purin-9-yl]methyl]phenyl]methyl 2-ethylbutanoate.
What is the SMILES notation for benzyl N-[9-[[4-(hydroxymethyl)phenyl]methyl]purin-6-yl]carbamate;dichloromethane;[4-[[6-(phenylmethoxycarbonylamino)purin-9-yl]methyl]phenyl]methyl 2-ethylbutanoate?
The canonical SMILES for benzyl N-[9-[[4-(hydroxymethyl)phenyl]methyl]purin-6-yl]carbamate;dichloromethane;[4-[[6-(phenylmethoxycarbonylamino)purin-9-yl]methyl]phenyl]methyl 2-ethylbutanoate is CCC(CC)C(=O)OCc1ccc(Cn2cnc3c(NC(=O)OCc4ccccc4)ncnc32)cc1.ClCCl.O=C(Nc1ncnc2c1ncn2Cc1ccc(CO)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[9-[[4-(hydroxymethyl)phenyl]methyl]purin-6-yl]carbamate;dichloromethane;[4-[[6-(phenylmethoxycarbonylamino)purin-9-yl]methyl]phenyl]methyl 2-ethylbutanoate?
The InChIKey is NAYVQJSGAQBWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4.C21H19N5O3.CH2Cl2/c1-3-22(4-2)26(33)35-15-21-12-10-19(11-13-21)14-32-18-30-23-24(28-17-29-25(23)32)31-27(34)36-16-20-8-6-5-7-9-20;27-11-16-8-6-15(7-9-16)10-26-14-24-18-19(22-13-23-20(18)26)25-21(28)29-12-17-4-2-1-3-5-17;2-1-3/h5-13,17-18,22H,3-4,14-16H2,1-2H3,(H,28,29,31,34);1-9,13-14,27H,10-12H2,(H,22,23,25,28);1H2.
What are the key properties of benzyl N-[9-[[4-(hydroxymethyl)phenyl]methyl]purin-6-yl]carbamate;dichloromethane;[4-[[6-(phenylmethoxycarbonylamino)purin-9-yl]methyl]phenyl]methyl 2-ethylbutanoate?
benzyl N-[9-[[4-(hydroxymethyl)phenyl]methyl]purin-6-yl]carbamate;dichloromethane;[4-[[6-(phenylmethoxycarbonylamino)purin-9-yl]methyl]phenyl]methyl 2-ethylbutanoate has a molecular weight of 961.91 g/mol, XLogP of 9.64, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[9-[[4-(hydroxymethyl)phenyl]methyl]purin-6-yl]carbamate;dichloromethane;[4-[[6-(phenylmethoxycarbonylamino)purin-9-yl]methyl]phenyl]methyl 2-ethylbutanoate is sourced from PubChem (CID 159728754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).