[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;[4-[[9-[(2R,5S)-5-[[deuterio(tritio)boranyl]methylsulfanyloxymethyl]oxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl 4-(methylamino)-4-oxobutanoate;N-[9-[(2R,5S)-5-[[deuterio(tritio)boranyl]methylsulfanyloxymethyl]oxolan-2-yl]purin-6-yl]-4-(hydroxymethyl)benzamide;[4-[[9-[(2R,5S)-5-[[deuterio(tritio)methoxy]methyl]oxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl 4-(methylamino)-4-oxobutanoate;4-(hydroxymethyl)benzoyl chloride

C85H99B2ClN22O20S2 — CID 158149578

IUPAC[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;[4-[[9-[(2R,5S)-5-[[deuterio(tritio)boranyl]methylsulfanyloxymethyl]oxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl 4-(methylamino)-4-oxobutanoate;N-[9-[(2R,5S)-5-[[deuterio(tritio)boranyl]methylsulfanyloxymethyl]oxolan-2-yl]purin-6-yl]-4-(hydroxymethyl)benzamide;[4-[[9-[(2R,5S)-5-[[deuterio(tritio)methoxy]methyl]oxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl 4-(methylamino)-4-oxobutanoate;4-(hydroxymethyl)benzoyl chloride
SMILESNc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1.O=C(Cl)c1ccc(CO)cc1.[2H]B([3H])CSOC[C@@H]1CC[C@H](n2cnc3c(NC(=O)c4ccc(CO)cc4)ncnc32)O1.[2H]B([3H])CSOC[C@@H]1CC[C@H](n2cnc3c(NC(=O)c4ccc(COC(=O)CCC(=O)NC)cc4)ncnc32)O1.[2H]C([3H])OC[C@@H]1CC[C@H](n2cnc3c(NC(=O)c4ccc(COC(=O)CCC(=O)NC)cc4)ncnc32)O1
InChIInChI=1S/C24H29BN6O6S.C24H28N6O6.C19H22BN5O4S.C10H13N5O2.C8H7ClO2/c1-26-18(32)7-9-20(33)35-10-15-2-4-16(5-3-15)24(34)30-22-21-23(28-13-27-22)31(14-29-21)19-8-6-17(37-19)11-36-38-12-25;1-25-18(31)8-10-20(32)35-11-15-3-5-16(6-4-15)24(33)29-22-21-23(27-13-26-22)30(14-28-21)19-9-7-17(36-19)12-34-2;20-9-30-28-8-14-5-6-15(29-14)25-11-23-16-17(21-10-22-18(16)25)24-19(27)13-3-1-12(7-26)2-4-13;11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(3-16)17-7;9-8(11)7-3-1-6(5-10)2-4-7/h2-5,13-14,17,19H,6-12,25H2,1H3,(H,26,32)(H,27,28,30,34);3-6,13-14,17,19H,7-12H2,1-2H3,(H,25,31)(H,26,27,29,33);1-4,10-11,14-15,26H,5-9,20H2,(H,21,22,24,27);4-7,16H,1-3H2,(H2,11,12,13);1-4,10H,5H2/t2*17-,19+;14-,15+;6-,7+;/m0000./s1/i25TD;2TD;20TD;;/tm;2?,17-,19+;m;;
InChIKeyFUXZCEOONMLHHX-ZLKXDLQHSA-N
MW1879.11 g/mol
LogP6.69
Rot. Bonds37

About [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;[4-[[9-[(2R,5S)-5-[[deuterio(tritio)boranyl]methylsulfanyloxymethyl]oxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl 4-(methylamino)-4-oxobutanoate;N-[9-[(2R,5S)-5-[[deuterio(tritio)boranyl]methylsulfanyloxymethyl]oxolan-2-yl]purin-6-yl]-4-(hydroxymethyl)benzamide;[4-[[9-[(2R,5S)-5-[[deuterio(tritio)methoxy]methyl]oxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl 4-(methylamino)-4-oxobutanoate;4-(hydroxymethyl)benzoyl chloride

[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;[4-[[9-[(2R,5S)-5-[[deuterio(tritio)boranyl]methylsulfanyloxymethyl]oxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl 4-(methylamino)-4-oxobutanoate;N-[9-[(2R,5S)-5-[[deuterio(tritio)boranyl]methylsulfanyloxymethyl]oxolan-2-yl]purin-6-yl]-4-(hydroxymethyl)benzamide;[4-[[9-[(2R,5S)-5-[[deuterio(tritio)methoxy]methyl]oxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl 4-(methylamino)-4-oxobutanoate;4-(hydroxymethyl)benzoyl chloride (PubChem CID 158149578) has the molecular formula C85H99B2ClN22O20S2 and a molecular weight of 1879.11 g/mol. Its IUPAC name is [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;[4-[[9-[(2R,5S)-5-[[deuterio(tritio)boranyl]methylsulfanyloxymethyl]oxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl 4-(methylamino)-4-oxobutanoate;N-[9-[(2R,5S)-5-[[deuterio(tritio)boranyl]methylsulfanyloxymethyl]oxolan-2-yl]purin-6-yl]-4-(hydroxymethyl)benzamide;[4-[[9-[(2R,5S)-5-[[deuterio(tritio)methoxy]methyl]oxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl 4-(methylamino)-4-oxobutanoate;4-(hydroxymethyl)benzoyl chloride.

Molecular Properties

Compound Name[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;[4-[[9-[(2R,5S)-5-[[deuterio(tritio)boranyl]methylsulfanyloxymethyl]oxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl 4-(methylamino)-4-oxobutanoate;N-[9-[(2R,5S)-5-[[deuterio(tritio)boranyl]methylsulfanyloxymethyl]oxolan-2-yl]purin-6-yl]-4-(hydroxymethyl)benzamide;[4-[[9-[(2R,5S)-5-[[deuterio(tritio)methoxy]methyl]oxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl 4-(methylamino)-4-oxobutanoate;4-(hydroxymethyl)benzoyl chloride
PubChem CID158149578
Molecular FormulaC85H99B2ClN22O20S2
Molecular Weight1879.11 g/mol
Exact Mass1877.72
IUPAC Name[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;[4-[[9-[(2R,5S)-5-[[deuterio(tritio)boranyl]methylsulfanyloxymethyl]oxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl 4-(methylamino)-4-oxobutanoate;N-[9-[(2R,5S)-5-[[deuterio(tritio)boranyl]methylsulfanyloxymethyl]oxolan-2-yl]purin-6-yl]-4-(hydroxymethyl)benzamide;[4-[[9-[(2R,5S)-5-[[deuterio(tritio)methoxy]methyl]oxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl 4-(methylamino)-4-oxobutanoate;4-(hydroxymethyl)benzoyl chloride
SMILESNc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1.O=C(Cl)c1ccc(CO)cc1.[2H]B([3H])CSOC[C@@H]1CC[C@H](n2cnc3c(NC(=O)c4ccc(CO)cc4)ncnc32)O1.[2H]B([3H])CSOC[C@@H]1CC[C@H](n2cnc3c(NC(=O)c4ccc(COC(=O)CCC(=O)NC)cc4)ncnc32)O1.[2H]C([3H])OC[C@@H]1CC[C@H](n2cnc3c(NC(=O)c4ccc(COC(=O)CCC(=O)NC)cc4)ncnc32)O1
InChIInChI=1S/C24H29BN6O6S.C24H28N6O6.C19H22BN5O4S.C10H13N5O2.C8H7ClO2/c1-26-18(32)7-9-20(33)35-10-15-2-4-16(5-3-15)24(34)30-22-21-23(28-13-27-22)31(14-29-21)19-8-6-17(37-19)11-36-38-12-25;1-25-18(31)8-10-20(32)35-11-15-3-5-16(6-4-15)24(33)29-22-21-23(27-13-26-22)30(14-28-21)19-9-7-17(36-19)12-34-2;20-9-30-28-8-14-5-6-15(29-14)25-11-23-16-17(21-10-22-18(16)25)24-19(27)13-3-1-12(7-26)2-4-13;11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(3-16)17-7;9-8(11)7-3-1-6(5-10)2-4-7/h2-5,13-14,17,19H,6-12,25H2,1H3,(H,26,32)(H,27,28,30,34);3-6,13-14,17,19H,7-12H2,1-2H3,(H,25,31)(H,26,27,29,33);1-4,10-11,14-15,26H,5-9,20H2,(H,21,22,24,27);4-7,16H,1-3H2,(H2,11,12,13);1-4,10H,5H2/t2*17-,19+;14-,15+;6-,7+;/m0000./s1/i25TD;2TD;20TD;;/tm;2?,17-,19+;m;;
InChIKeyFUXZCEOONMLHHX-ZLKXDLQHSA-N
XLogP6.69
TPSA540.89 Ų
H-Bond Donors9
H-Bond Acceptors39
Rotatable Bonds37
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001879.11
LogP ≤ 56.69
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;[4-[[9-[(2R,5S)-5-[[deuterio(tritio)boranyl]methylsulfanyloxymethyl]oxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl 4-(methylamino)-4-oxobutanoate;N-[9-[(2R,5S)-5-[[deuterio(tritio)boranyl]methylsulfanyloxymethyl]oxolan-2-yl]purin-6-yl]-4-(hydroxymethyl)benzamide;[4-[[9-[(2R,5S)-5-[[deuterio(tritio)methoxy]methyl]oxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl 4-(methylamino)-4-oxobutanoate;4-(hydroxymethyl)benzoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;[4-[[9-[(2R,5S)-5-[[deuterio(tritio)boranyl]methylsulfanyloxymethyl]oxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl 4-(methylamino)-4-oxobutanoate;N-[9-[(2R,5S)-5-[[deuterio(tritio)boranyl]methylsulfanyloxymethyl]oxolan-2-yl]purin-6-yl]-4-(hydroxymethyl)benzamide;[4-[[9-[(2R,5S)-5-[[deuterio(tritio)methoxy]methyl]oxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl 4-(methylamino)-4-oxobutanoate;4-(hydroxymethyl)benzoyl chloride?
The IUPAC name of [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;[4-[[9-[(2R,5S)-5-[[deuterio(tritio)boranyl]methylsulfanyloxymethyl]oxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl 4-(methylamino)-4-oxobutanoate;N-[9-[(2R,5S)-5-[[deuterio(tritio)boranyl]methylsulfanyloxymethyl]oxolan-2-yl]purin-6-yl]-4-(hydroxymethyl)benzamide;[4-[[9-[(2R,5S)-5-[[deuterio(tritio)methoxy]methyl]oxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl 4-(methylamino)-4-oxobutanoate;4-(hydroxymethyl)benzoyl chloride (CID 158149578) is [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;[4-[[9-[(2R,5S)-5-[[deuterio(tritio)boranyl]methylsulfanyloxymethyl]oxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl 4-(methylamino)-4-oxobutanoate;N-[9-[(2R,5S)-5-[[deuterio(tritio)boranyl]methylsulfanyloxymethyl]oxolan-2-yl]purin-6-yl]-4-(hydroxymethyl)benzamide;[4-[[9-[(2R,5S)-5-[[deuterio(tritio)methoxy]methyl]oxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl 4-(methylamino)-4-oxobutanoate;4-(hydroxymethyl)benzoyl chloride.
What is the SMILES notation for [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;[4-[[9-[(2R,5S)-5-[[deuterio(tritio)boranyl]methylsulfanyloxymethyl]oxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl 4-(methylamino)-4-oxobutanoate;N-[9-[(2R,5S)-5-[[deuterio(tritio)boranyl]methylsulfanyloxymethyl]oxolan-2-yl]purin-6-yl]-4-(hydroxymethyl)benzamide;[4-[[9-[(2R,5S)-5-[[deuterio(tritio)methoxy]methyl]oxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl 4-(methylamino)-4-oxobutanoate;4-(hydroxymethyl)benzoyl chloride?
The canonical SMILES for [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;[4-[[9-[(2R,5S)-5-[[deuterio(tritio)boranyl]methylsulfanyloxymethyl]oxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl 4-(methylamino)-4-oxobutanoate;N-[9-[(2R,5S)-5-[[deuterio(tritio)boranyl]methylsulfanyloxymethyl]oxolan-2-yl]purin-6-yl]-4-(hydroxymethyl)benzamide;[4-[[9-[(2R,5S)-5-[[deuterio(tritio)methoxy]methyl]oxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl 4-(methylamino)-4-oxobutanoate;4-(hydroxymethyl)benzoyl chloride is Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1.O=C(Cl)c1ccc(CO)cc1.[2H]B([3H])CSOC[C@@H]1CC[C@H](n2cnc3c(NC(=O)c4ccc(CO)cc4)ncnc32)O1.[2H]B([3H])CSOC[C@@H]1CC[C@H](n2cnc3c(NC(=O)c4ccc(COC(=O)CCC(=O)NC)cc4)ncnc32)O1.[2H]C([3H])OC[C@@H]1CC[C@H](n2cnc3c(NC(=O)c4ccc(COC(=O)CCC(=O)NC)cc4)ncnc32)O1.
What is the InChIKey of [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;[4-[[9-[(2R,5S)-5-[[deuterio(tritio)boranyl]methylsulfanyloxymethyl]oxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl 4-(methylamino)-4-oxobutanoate;N-[9-[(2R,5S)-5-[[deuterio(tritio)boranyl]methylsulfanyloxymethyl]oxolan-2-yl]purin-6-yl]-4-(hydroxymethyl)benzamide;[4-[[9-[(2R,5S)-5-[[deuterio(tritio)methoxy]methyl]oxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl 4-(methylamino)-4-oxobutanoate;4-(hydroxymethyl)benzoyl chloride?
The InChIKey is FUXZCEOONMLHHX-ZLKXDLQHSA-N. The full InChI is InChI=1S/C24H29BN6O6S.C24H28N6O6.C19H22BN5O4S.C10H13N5O2.C8H7ClO2/c1-26-18(32)7-9-20(33)35-10-15-2-4-16(5-3-15)24(34)30-22-21-23(28-13-27-22)31(14-29-21)19-8-6-17(37-19)11-36-38-12-25;1-25-18(31)8-10-20(32)35-11-15-3-5-16(6-4-15)24(33)29-22-21-23(27-13-26-22)30(14-28-21)19-9-7-17(36-19)12-34-2;20-9-30-28-8-14-5-6-15(29-14)25-11-23-16-17(21-10-22-18(16)25)24-19(27)13-3-1-12(7-26)2-4-13;11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(3-16)17-7;9-8(11)7-3-1-6(5-10)2-4-7/h2-5,13-14,17,19H,6-12,25H2,1H3,(H,26,32)(H,27,28,30,34);3-6,13-14,17,19H,7-12H2,1-2H3,(H,25,31)(H,26,27,29,33);1-4,10-11,14-15,26H,5-9,20H2,(H,21,22,24,27);4-7,16H,1-3H2,(H2,11,12,13);1-4,10H,5H2/t2*17-,19+;14-,15+;6-,7+;/m0000./s1/i25TD;2TD;20TD;;/tm;2?,17-,19+;m;;.
What are the key properties of [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;[4-[[9-[(2R,5S)-5-[[deuterio(tritio)boranyl]methylsulfanyloxymethyl]oxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl 4-(methylamino)-4-oxobutanoate;N-[9-[(2R,5S)-5-[[deuterio(tritio)boranyl]methylsulfanyloxymethyl]oxolan-2-yl]purin-6-yl]-4-(hydroxymethyl)benzamide;[4-[[9-[(2R,5S)-5-[[deuterio(tritio)methoxy]methyl]oxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl 4-(methylamino)-4-oxobutanoate;4-(hydroxymethyl)benzoyl chloride?
[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;[4-[[9-[(2R,5S)-5-[[deuterio(tritio)boranyl]methylsulfanyloxymethyl]oxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl 4-(methylamino)-4-oxobutanoate;N-[9-[(2R,5S)-5-[[deuterio(tritio)boranyl]methylsulfanyloxymethyl]oxolan-2-yl]purin-6-yl]-4-(hydroxymethyl)benzamide;[4-[[9-[(2R,5S)-5-[[deuterio(tritio)methoxy]methyl]oxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl 4-(methylamino)-4-oxobutanoate;4-(hydroxymethyl)benzoyl chloride has a molecular weight of 1879.11 g/mol, XLogP of 6.69, 37 rotatable bonds, 9 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;[4-[[9-[(2R,5S)-5-[[deuterio(tritio)boranyl]methylsulfanyloxymethyl]oxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl 4-(methylamino)-4-oxobutanoate;N-[9-[(2R,5S)-5-[[deuterio(tritio)boranyl]methylsulfanyloxymethyl]oxolan-2-yl]purin-6-yl]-4-(hydroxymethyl)benzamide;[4-[[9-[(2R,5S)-5-[[deuterio(tritio)methoxy]methyl]oxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl 4-(methylamino)-4-oxobutanoate;4-(hydroxymethyl)benzoyl chloride is sourced from PubChem (CID 158149578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).