acetic acid;(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;3,7-dihydropurine-6-thione;(1R,10R,12R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-10-methoxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione

C48H57Cl2N7O14S — CID 174844360

About acetic acid;(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;3,7-dihydropurine-6-thione;(1R,10R,12R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-10-methoxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione

acetic acid;(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;3,7-dihydropurine-6-thione;(1R,10R,12R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-10-methoxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione (PubChem CID 174844360) has the molecular formula C48H57Cl2N7O14S and a molecular weight of 1058.99 g/mol. Its IUPAC name is acetic acid;(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;3,7-dihydropurine-6-thione;(1R,10R,12R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-10-methoxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione.

Molecular Properties

• Compound Name: acetic acid;(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;3,7-dihydropurine-6-thione;(1R,10R,12R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-10-methoxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione
• PubChem CID: 174844360
• Molecular Formula: C48H57Cl2N7O14S
• Molecular Weight: 1058.99 g/mol
• Exact Mass: 1057.31
• IUPAC Name: acetic acid;(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;3,7-dihydropurine-6-thione;(1R,10R,12R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-10-methoxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione
• SMILES: CC(=O)O.CO[C@@H]1C[C@](C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O.N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O.S=c1nc[nH]c2nc[nH]c12
• InChI: InChI=1S/C28H31NO10.C13H18Cl2N2O2.C5H4N4S.C2H4O2/c1-27(36)8-10-6-11-16(21(32)15(10)14(9-27)37-5)22(33)17-13(30)7-12-24(18(17)20(11)31)38-26-23(34)19(29(3)4)25(35)28(12,2)39-26;14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19;10-5-3-4(7-1-6-3)8-2-9-5;1-2(3)4/h6-7,14,19,23,25-26,30,32,34-36H,8-9H2,1-5H3;1-4,12H,5-9,16H2,(H,18,19);1-2H,(H2,6,7,8,9,10);1H3,(H,3,4)/t14-,19+,23+,25-,26-,27-,28-;12-;;/m10../s1
• InChIKey: PKHILVPXJOAOMY-ZMFVTLKSSA-N
• XLogP: 3.91
• TPSA: 327.44 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.99
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;3,7-dihydropurine-6-thione;(1R,10R,12R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-10-methoxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione?

The IUPAC name of acetic acid;(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;3,7-dihydropurine-6-thione;(1R,10R,12R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-10-methoxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione (CID 174844360) is acetic acid;(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;3,7-dihydropurine-6-thione;(1R,10R,12R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-10-methoxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione.

What is the SMILES notation for acetic acid;(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;3,7-dihydropurine-6-thione;(1R,10R,12R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-10-methoxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione?

The canonical SMILES for acetic acid;(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;3,7-dihydropurine-6-thione;(1R,10R,12R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-10-methoxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione is CC(=O)O.CO[C@@H]1C[C@](C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O.N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O.S=c1nc[nH]c2nc[nH]c12.

What is the InChIKey of acetic acid;(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;3,7-dihydropurine-6-thione;(1R,10R,12R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-10-methoxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione?

The InChIKey is PKHILVPXJOAOMY-ZMFVTLKSSA-N. The full InChI is InChI=1S/C28H31NO10.C13H18Cl2N2O2.C5H4N4S.C2H4O2/c1-27(36)8-10-6-11-16(21(32)15(10)14(9-27)37-5)22(33)17-13(30)7-12-24(18(17)20(11)31)38-26-23(34)19(29(3)4)25(35)28(12,2)39-26;14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19;10-5-3-4(7-1-6-3)8-2-9-5;1-2(3)4/h6-7,14,19,23,25-26,30,32,34-36H,8-9H2,1-5H3;1-4,12H,5-9,16H2,(H,18,19);1-2H,(H2,6,7,8,9,10);1H3,(H,3,4)/t14-,19+,23+,25-,26-,27-,28-;12-;;/m10../s1.

What are the key properties of acetic acid;(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;3,7-dihydropurine-6-thione;(1R,10R,12R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-10-methoxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione?

acetic acid;(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;3,7-dihydropurine-6-thione;(1R,10R,12R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-10-methoxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione has a molecular weight of 1058.99 g/mol, XLogP of 3.91, 10 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;3,7-dihydropurine-6-thione;(1R,10R,12R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-10-methoxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione is sourced from PubChem (CID 174844360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).