2-amino-3,7-dihydropurine-6-thione;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid

C32H42Cl2N15O7PS — CID 87865351

About 2-amino-3,7-dihydropurine-6-thione;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid

2-amino-3,7-dihydropurine-6-thione;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid (PubChem CID 87865351) has the molecular formula C32H42Cl2N15O7PS and a molecular weight of 882.73 g/mol. Its IUPAC name is 2-amino-3,7-dihydropurine-6-thione;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-amino-3,7-dihydropurine-6-thione;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
• PubChem CID: 87865351
• Molecular Formula: C32H42Cl2N15O7PS
• Molecular Weight: 882.73 g/mol
• Exact Mass: 881.22
• IUPAC Name: 2-amino-3,7-dihydropurine-6-thione;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
• SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.Nc1nc(=S)c2[nH]cnc2[nH]1.O=P1(N(CCCl)CCCl)NCCCO1
• InChI: InChI=1S/C20H22N8O5.C7H15Cl2N2O2P.C5H5N5S/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30;8-2-5-11(6-3-9)14(12)10-4-1-7-13-14;6-5-9-3-2(4(11)10-5)7-1-8-3/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27);1-7H2,(H,10,12);1H,(H4,6,7,8,9,10,11)/t13-;;/m0../s1
• InChIKey: PCIXKDRDZLYTKM-GXKRWWSZSA-N
• XLogP: 2.75
• TPSA: 335.49 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.73
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,7-dihydropurine-6-thione;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid?

The IUPAC name of 2-amino-3,7-dihydropurine-6-thione;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid (CID 87865351) is 2-amino-3,7-dihydropurine-6-thione;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-amino-3,7-dihydropurine-6-thione;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid?

The canonical SMILES for 2-amino-3,7-dihydropurine-6-thione;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.Nc1nc(=S)c2[nH]cnc2[nH]1.O=P1(N(CCCl)CCCl)NCCCO1.

What is the InChIKey of 2-amino-3,7-dihydropurine-6-thione;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid?

The InChIKey is PCIXKDRDZLYTKM-GXKRWWSZSA-N. The full InChI is InChI=1S/C20H22N8O5.C7H15Cl2N2O2P.C5H5N5S/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30;8-2-5-11(6-3-9)14(12)10-4-1-7-13-14;6-5-9-3-2(4(11)10-5)7-1-8-3/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27);1-7H2,(H,10,12);1H,(H4,6,7,8,9,10,11)/t13-;;/m0../s1.

What are the key properties of 2-amino-3,7-dihydropurine-6-thione;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid?

2-amino-3,7-dihydropurine-6-thione;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 882.73 g/mol, XLogP of 2.75, 14 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3,7-dihydropurine-6-thione;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 87865351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).