[2-[[(6S)-2-amino-7,7-dimethyl-4-oxo-3,5,6,8-tetrahydropteridine-6-carbonyl]amino]ethyl-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]ethyl]amino]methylphosphonic acid

C24H37N12O8PS — CID 135567394

About [2-[[(6S)-2-amino-7,7-dimethyl-4-oxo-3,5,6,8-tetrahydropteridine-6-carbonyl]amino]ethyl-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]ethyl]amino]methylphosphonic acid

[2-[[(6S)-2-amino-7,7-dimethyl-4-oxo-3,5,6,8-tetrahydropteridine-6-carbonyl]amino]ethyl-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]ethyl]amino]methylphosphonic acid (PubChem CID 135567394) has the molecular formula C24H37N12O8PS and a molecular weight of 684.68 g/mol. Its IUPAC name is [2-[[(6S)-2-amino-7,7-dimethyl-4-oxo-3,5,6,8-tetrahydropteridine-6-carbonyl]amino]ethyl-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]ethyl]amino]methylphosphonic acid.

Molecular Properties

• Compound Name: [2-[[(6S)-2-amino-7,7-dimethyl-4-oxo-3,5,6,8-tetrahydropteridine-6-carbonyl]amino]ethyl-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]ethyl]amino]methylphosphonic acid
• PubChem CID: 135567394
• Molecular Formula: C24H37N12O8PS
• Molecular Weight: 684.68 g/mol
• Exact Mass: 684.23
• IUPAC Name: [2-[[(6S)-2-amino-7,7-dimethyl-4-oxo-3,5,6,8-tetrahydropteridine-6-carbonyl]amino]ethyl-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]ethyl]amino]methylphosphonic acid
• SMILES: CC1(C)Nc2nc(N)[nH]c(=O)c2N[C@@H]1C(=O)NCCN(CCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)CP(=O)(O)O
• InChI: InChI=1S/C24H37N12O8PS/c1-24(2)16(31-13-18(34-24)32-23(26)33-20(13)39)21(40)27-3-4-35(10-45(41,42)43)5-6-46-7-11-14(37)15(38)22(44-11)36-9-30-12-17(25)28-8-29-19(12)36/h8-9,11,14-16,22,31,37-38H,3-7,10H2,1-2H3,(H,27,40)(H2,25,28,29)(H2,41,42,43)(H4,26,32,33,34,39)/t11-,14-,15-,16-,22-/m1/s1
• InChIKey: KXGOSQOJXJOXBH-JRIVBAOXSA-N
• XLogP: -2.34
• TPSA: 305.01 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.68
LogP ≤ 5	-2.34
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(6S)-2-amino-7,7-dimethyl-4-oxo-3,5,6,8-tetrahydropteridine-6-carbonyl]amino]ethyl-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]ethyl]amino]methylphosphonic acid?

The IUPAC name of [2-[[(6S)-2-amino-7,7-dimethyl-4-oxo-3,5,6,8-tetrahydropteridine-6-carbonyl]amino]ethyl-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]ethyl]amino]methylphosphonic acid (CID 135567394) is [2-[[(6S)-2-amino-7,7-dimethyl-4-oxo-3,5,6,8-tetrahydropteridine-6-carbonyl]amino]ethyl-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]ethyl]amino]methylphosphonic acid.

What is the SMILES notation for [2-[[(6S)-2-amino-7,7-dimethyl-4-oxo-3,5,6,8-tetrahydropteridine-6-carbonyl]amino]ethyl-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]ethyl]amino]methylphosphonic acid?

The canonical SMILES for [2-[[(6S)-2-amino-7,7-dimethyl-4-oxo-3,5,6,8-tetrahydropteridine-6-carbonyl]amino]ethyl-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]ethyl]amino]methylphosphonic acid is CC1(C)Nc2nc(N)[nH]c(=O)c2N[C@@H]1C(=O)NCCN(CCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)CP(=O)(O)O.

What is the InChIKey of [2-[[(6S)-2-amino-7,7-dimethyl-4-oxo-3,5,6,8-tetrahydropteridine-6-carbonyl]amino]ethyl-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]ethyl]amino]methylphosphonic acid?

The InChIKey is KXGOSQOJXJOXBH-JRIVBAOXSA-N. The full InChI is InChI=1S/C24H37N12O8PS/c1-24(2)16(31-13-18(34-24)32-23(26)33-20(13)39)21(40)27-3-4-35(10-45(41,42)43)5-6-46-7-11-14(37)15(38)22(44-11)36-9-30-12-17(25)28-8-29-19(12)36/h8-9,11,14-16,22,31,37-38H,3-7,10H2,1-2H3,(H,27,40)(H2,25,28,29)(H2,41,42,43)(H4,26,32,33,34,39)/t11-,14-,15-,16-,22-/m1/s1.

What are the key properties of [2-[[(6S)-2-amino-7,7-dimethyl-4-oxo-3,5,6,8-tetrahydropteridine-6-carbonyl]amino]ethyl-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]ethyl]amino]methylphosphonic acid?

[2-[[(6S)-2-amino-7,7-dimethyl-4-oxo-3,5,6,8-tetrahydropteridine-6-carbonyl]amino]ethyl-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]ethyl]amino]methylphosphonic acid has a molecular weight of 684.68 g/mol, XLogP of -2.34, 12 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(6S)-2-amino-7,7-dimethyl-4-oxo-3,5,6,8-tetrahydropteridine-6-carbonyl]amino]ethyl-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]ethyl]amino]methylphosphonic acid is sourced from PubChem (CID 135567394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).