[(2R,3S,4R,5R)-5-(6-amino-2-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine

C29H38N8O8S — CID 25053413

IUPAC[(2R,3S,4R,5R)-5-(6-amino-2-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine
SMILESCCN(CC)CC.Nc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H23N7O8S.C6H15N/c24-19-16-20(28-23(27-19)26-12-6-2-1-3-7-12)30(11-25-16)22-18(33)17(32)15(38-22)10-37-39(35,36)29-21(34)13-8-4-5-9-14(13)31;1-4-7(5-2)6-3/h1-9,11,15,17-18,22,31-33H,10H2,(H,29,34)(H3,24,26,27,28);4-6H2,1-3H3/t15-,17-,18-,22-;/m1./s1
InChIKeyOZDZGHPHTJCPIJ-GIQPGJFOSA-N
MW658.74 g/mol
LogP1.52
Rot. Bonds11

About [(2R,3S,4R,5R)-5-(6-amino-2-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine

[(2R,3S,4R,5R)-5-(6-amino-2-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine (PubChem CID 25053413) has the molecular formula C29H38N8O8S and a molecular weight of 658.74 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-amino-2-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-amino-2-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine
PubChem CID25053413
Molecular FormulaC29H38N8O8S
Molecular Weight658.74 g/mol
Exact Mass658.25
IUPAC Name[(2R,3S,4R,5R)-5-(6-amino-2-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine
SMILESCCN(CC)CC.Nc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H23N7O8S.C6H15N/c24-19-16-20(28-23(27-19)26-12-6-2-1-3-7-12)30(11-25-16)22-18(33)17(32)15(38-22)10-37-39(35,36)29-21(34)13-8-4-5-9-14(13)31;1-4-7(5-2)6-3/h1-9,11,15,17-18,22,31-33H,10H2,(H,29,34)(H3,24,26,27,28);4-6H2,1-3H3/t15-,17-,18-,22-;/m1./s1
InChIKeyOZDZGHPHTJCPIJ-GIQPGJFOSA-N
XLogP1.52
TPSA227.28 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.74
LogP ≤ 51.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze [(2R,3S,4R,5R)-5-(6-amino-2-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-amino-2-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine?
The IUPAC name of [(2R,3S,4R,5R)-5-(6-amino-2-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine (CID 25053413) is [(2R,3S,4R,5R)-5-(6-amino-2-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-amino-2-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-amino-2-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine is CCN(CC)CC.Nc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(6-amino-2-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine?
The InChIKey is OZDZGHPHTJCPIJ-GIQPGJFOSA-N. The full InChI is InChI=1S/C23H23N7O8S.C6H15N/c24-19-16-20(28-23(27-19)26-12-6-2-1-3-7-12)30(11-25-16)22-18(33)17(32)15(38-22)10-37-39(35,36)29-21(34)13-8-4-5-9-14(13)31;1-4-7(5-2)6-3/h1-9,11,15,17-18,22,31-33H,10H2,(H,29,34)(H3,24,26,27,28);4-6H2,1-3H3/t15-,17-,18-,22-;/m1./s1.
What are the key properties of [(2R,3S,4R,5R)-5-(6-amino-2-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine?
[(2R,3S,4R,5R)-5-(6-amino-2-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine has a molecular weight of 658.74 g/mol, XLogP of 1.52, 11 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(6-amino-2-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine is sourced from PubChem (CID 25053413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).