[[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-[[9-[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-2-[[[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]methoxy]-2-chloro-4-methoxy-7,11-dioxa-1,3,5,9-tetraza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-trien-4-yl]oxymethyl]amino]methanol

C41H79ClN21O19P3 — CID 132582228

About [[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-[[9-[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-2-[[[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]methoxy]-2-chloro-4-methoxy-7,11-dioxa-1,3,5,9-tetraza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-trien-4-yl]oxymethyl]amino]methanol

[[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-[[9-[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-2-[[[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]methoxy]-2-chloro-4-methoxy-7,11-dioxa-1,3,5,9-tetraza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-trien-4-yl]oxymethyl]amino]methanol (PubChem CID 132582228) has the molecular formula C41H79ClN21O19P3 and a molecular weight of 1298.59 g/mol. Its IUPAC name is [[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-[[9-[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-2-[[[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]methoxy]-2-chloro-4-methoxy-7,11-dioxa-1,3,5,9-tetraza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-trien-4-yl]oxymethyl]amino]methanol.

Molecular Properties

• Compound Name: [[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-[[9-[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-2-[[[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]methoxy]-2-chloro-4-methoxy-7,11-dioxa-1,3,5,9-tetraza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-trien-4-yl]oxymethyl]amino]methanol
• PubChem CID: 132582228
• Molecular Formula: C41H79ClN21O19P3
• Molecular Weight: 1298.59 g/mol
• Exact Mass: 1297.48
• IUPAC Name: [[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-[[9-[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-2-[[[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]methoxy]-2-chloro-4-methoxy-7,11-dioxa-1,3,5,9-tetraza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-trien-4-yl]oxymethyl]amino]methanol
• SMILES: COCN(COC)c1nc(N(COC)COC)nc(N(COC)COP2(Cl)=NP(OC)(OCN(CO)c3nc(N(COC)COC)nc(N(COC)COC)n3)=NP3(=N2)OCN(c2nc(N(COC)COC)nc(N(COC)COC)n2)CO3)n1
• InChI: InChI=1S/C41H79ClN21O19P3/c1-65-16-56(17-66-2)34-43-33(44-35(45-34)57(18-67-3)19-68-4)55(15-64)29-80-84(78-14)52-83(42,79-30-62(28-77-13)40-48-36(58(20-69-5)21-70-6)46-37(49-40)59(22-71-7)23-72-8)53-85(54-84)81-31-63(32-82-85)41-50-38(60(24-73-9)25-74-10)47-39(51-41)61(26-75-11)27-76-12/h64H,15-32H2,1-14H3
• InChIKey: BKUXEHBMGDLJNL-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 368.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 40
• Rotatable Bonds: 43
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1298.59
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-[[9-[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-2-[[[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]methoxy]-2-chloro-4-methoxy-7,11-dioxa-1,3,5,9-tetraza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-trien-4-yl]oxymethyl]amino]methanol?

The IUPAC name of [[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-[[9-[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-2-[[[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]methoxy]-2-chloro-4-methoxy-7,11-dioxa-1,3,5,9-tetraza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-trien-4-yl]oxymethyl]amino]methanol (CID 132582228) is [[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-[[9-[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-2-[[[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]methoxy]-2-chloro-4-methoxy-7,11-dioxa-1,3,5,9-tetraza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-trien-4-yl]oxymethyl]amino]methanol.

What is the SMILES notation for [[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-[[9-[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-2-[[[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]methoxy]-2-chloro-4-methoxy-7,11-dioxa-1,3,5,9-tetraza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-trien-4-yl]oxymethyl]amino]methanol?

The canonical SMILES for [[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-[[9-[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-2-[[[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]methoxy]-2-chloro-4-methoxy-7,11-dioxa-1,3,5,9-tetraza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-trien-4-yl]oxymethyl]amino]methanol is COCN(COC)c1nc(N(COC)COC)nc(N(COC)COP2(Cl)=NP(OC)(OCN(CO)c3nc(N(COC)COC)nc(N(COC)COC)n3)=NP3(=N2)OCN(c2nc(N(COC)COC)nc(N(COC)COC)n2)CO3)n1.

What is the InChIKey of [[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-[[9-[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-2-[[[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]methoxy]-2-chloro-4-methoxy-7,11-dioxa-1,3,5,9-tetraza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-trien-4-yl]oxymethyl]amino]methanol?

The InChIKey is BKUXEHBMGDLJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H79ClN21O19P3/c1-65-16-56(17-66-2)34-43-33(44-35(45-34)57(18-67-3)19-68-4)55(15-64)29-80-84(78-14)52-83(42,79-30-62(28-77-13)40-48-36(58(20-69-5)21-70-6)46-37(49-40)59(22-71-7)23-72-8)53-85(54-84)81-31-63(32-82-85)41-50-38(60(24-73-9)25-74-10)47-39(51-41)61(26-75-11)27-76-12/h64H,15-32H2,1-14H3.

What are the key properties of [[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-[[9-[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-2-[[[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]methoxy]-2-chloro-4-methoxy-7,11-dioxa-1,3,5,9-tetraza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-trien-4-yl]oxymethyl]amino]methanol?

[[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-[[9-[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-2-[[[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]methoxy]-2-chloro-4-methoxy-7,11-dioxa-1,3,5,9-tetraza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-trien-4-yl]oxymethyl]amino]methanol has a molecular weight of 1298.59 g/mol, XLogP of 2.35, 43 rotatable bonds, 1 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for [[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-[[9-[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-2-[[[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]methoxy]-2-chloro-4-methoxy-7,11-dioxa-1,3,5,9-tetraza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-trien-4-yl]oxymethyl]amino]methanol is sourced from PubChem (CID 132582228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).