1-[6-[[(2-aminoethylamino)-[2-[[[2-[[(2-aminoethylamino)-propan-2-ylphosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]phosphoryl]oxymethyl]-4-[[6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[4-[[6-(4-amino-2-oxopyrimidin-1-yl)-4-propan-2-ylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione

C76H125N37O23P6 — CID 137257462

About 1-[6-[[(2-aminoethylamino)-[2-[[[2-[[(2-aminoethylamino)-propan-2-ylphosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]phosphoryl]oxymethyl]-4-[[6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[4-[[6-(4-amino-2-oxopyrimidin-1-yl)-4-propan-2-ylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione

1-[6-[[(2-aminoethylamino)-[2-[[[2-[[(2-aminoethylamino)-propan-2-ylphosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]phosphoryl]oxymethyl]-4-[[6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[4-[[6-(4-amino-2-oxopyrimidin-1-yl)-4-propan-2-ylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 137257462) has the molecular formula C76H125N37O23P6 and a molecular weight of 2110.92 g/mol. Its IUPAC name is 1-[6-[[(2-aminoethylamino)-[2-[[[2-[[(2-aminoethylamino)-propan-2-ylphosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]phosphoryl]oxymethyl]-4-[[6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[4-[[6-(4-amino-2-oxopyrimidin-1-yl)-4-propan-2-ylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[6-[[(2-aminoethylamino)-[2-[[[2-[[(2-aminoethylamino)-propan-2-ylphosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]phosphoryl]oxymethyl]-4-[[6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[4-[[6-(4-amino-2-oxopyrimidin-1-yl)-4-propan-2-ylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 137257462
• Molecular Formula: C76H125N37O23P6
• Molecular Weight: 2110.92 g/mol
• Exact Mass: 2109.82
• IUPAC Name: 1-[6-[[(2-aminoethylamino)-[2-[[[2-[[(2-aminoethylamino)-propan-2-ylphosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]phosphoryl]oxymethyl]-4-[[6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[4-[[6-(4-amino-2-oxopyrimidin-1-yl)-4-propan-2-ylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cn(C2CN(P(=O)(OCC3CN(P(=O)(OCC4CN(P(=O)(OCC5CN(C(C)C)CC(n6ccc(N)nc6=O)O5)N(C)C)CC(n5cnc6c(N)ncnc65)O4)N(C)C)CC(n4cnc5c(=O)[nH]c(N)nc54)O3)N(C)C)CC(COP(=O)(NCCN)N3CC(COP(=O)(N(C)C)N4CC(COP(=O)(NCCN)C(C)C)OC(n5cnc6c(N)ncnc65)C4)OC(n4ccc(N)nc4=O)C3)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C76H125N37O23P6/c1-46(2)102-23-49(131-57(29-102)108-20-14-55(79)93-74(108)116)37-127-140(122,99(8)9)106-27-53(135-61(33-106)112-44-89-64-67(82)85-42-87-69(64)112)39-130-142(124,101(12)13)107-28-54(136-62(34-107)113-45-90-65-70(113)95-73(83)96-72(65)115)40-129-139(121,98(6)7)104-26-52(133-59(31-104)110-22-48(5)71(114)97-76(110)118)36-126-138(120,92-19-17-78)103-24-50(132-58(30-103)109-21-15-56(80)94-75(109)117)38-128-141(123,100(10)11)105-25-51(35-125-137(119,47(3)4)91-18-16-77)134-60(32-105)111-43-88-63-66(81)84-41-86-68(63)111/h14-15,20-22,41-47,49-54,57-62H,16-19,23-40,77-78H2,1-13H3,(H,91,119)(H,92,120)(H2,79,93,116)(H2,80,94,117)(H2,81,84,86)(H2,82,85,87)(H,97,114,118)(H3,83,95,96,115)
• InChIKey: BQPVAKUNEJDVBZ-UHFFFAOYSA-N
• XLogP: -0.73
• TPSA: 727.19 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 47
• Rotatable Bonds: 41
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2110.92
LogP ≤ 5	-0.73
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(2-aminoethylamino)-[2-[[[2-[[(2-aminoethylamino)-propan-2-ylphosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]phosphoryl]oxymethyl]-4-[[6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[4-[[6-(4-amino-2-oxopyrimidin-1-yl)-4-propan-2-ylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[6-[[(2-aminoethylamino)-[2-[[[2-[[(2-aminoethylamino)-propan-2-ylphosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]phosphoryl]oxymethyl]-4-[[6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[4-[[6-(4-amino-2-oxopyrimidin-1-yl)-4-propan-2-ylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione (CID 137257462) is 1-[6-[[(2-aminoethylamino)-[2-[[[2-[[(2-aminoethylamino)-propan-2-ylphosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]phosphoryl]oxymethyl]-4-[[6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[4-[[6-(4-amino-2-oxopyrimidin-1-yl)-4-propan-2-ylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[6-[[(2-aminoethylamino)-[2-[[[2-[[(2-aminoethylamino)-propan-2-ylphosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]phosphoryl]oxymethyl]-4-[[6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[4-[[6-(4-amino-2-oxopyrimidin-1-yl)-4-propan-2-ylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[6-[[(2-aminoethylamino)-[2-[[[2-[[(2-aminoethylamino)-propan-2-ylphosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]phosphoryl]oxymethyl]-4-[[6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[4-[[6-(4-amino-2-oxopyrimidin-1-yl)-4-propan-2-ylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn(C2CN(P(=O)(OCC3CN(P(=O)(OCC4CN(P(=O)(OCC5CN(C(C)C)CC(n6ccc(N)nc6=O)O5)N(C)C)CC(n5cnc6c(N)ncnc65)O4)N(C)C)CC(n4cnc5c(=O)[nH]c(N)nc54)O3)N(C)C)CC(COP(=O)(NCCN)N3CC(COP(=O)(N(C)C)N4CC(COP(=O)(NCCN)C(C)C)OC(n5cnc6c(N)ncnc65)C4)OC(n4ccc(N)nc4=O)C3)O2)c(=O)[nH]c1=O.

What is the InChIKey of 1-[6-[[(2-aminoethylamino)-[2-[[[2-[[(2-aminoethylamino)-propan-2-ylphosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]phosphoryl]oxymethyl]-4-[[6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[4-[[6-(4-amino-2-oxopyrimidin-1-yl)-4-propan-2-ylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is BQPVAKUNEJDVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H125N37O23P6/c1-46(2)102-23-49(131-57(29-102)108-20-14-55(79)93-74(108)116)37-127-140(122,99(8)9)106-27-53(135-61(33-106)112-44-89-64-67(82)85-42-87-69(64)112)39-130-142(124,101(12)13)107-28-54(136-62(34-107)113-45-90-65-70(113)95-73(83)96-72(65)115)40-129-139(121,98(6)7)104-26-52(133-59(31-104)110-22-48(5)71(114)97-76(110)118)36-126-138(120,92-19-17-78)103-24-50(132-58(30-103)109-21-15-56(80)94-75(109)117)38-128-141(123,100(10)11)105-25-51(35-125-137(119,47(3)4)91-18-16-77)134-60(32-105)111-43-88-63-66(81)84-41-86-68(63)111/h14-15,20-22,41-47,49-54,57-62H,16-19,23-40,77-78H2,1-13H3,(H,91,119)(H,92,120)(H2,79,93,116)(H2,80,94,117)(H2,81,84,86)(H2,82,85,87)(H,97,114,118)(H3,83,95,96,115).

What are the key properties of 1-[6-[[(2-aminoethylamino)-[2-[[[2-[[(2-aminoethylamino)-propan-2-ylphosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]phosphoryl]oxymethyl]-4-[[6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[4-[[6-(4-amino-2-oxopyrimidin-1-yl)-4-propan-2-ylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione?

1-[6-[[(2-aminoethylamino)-[2-[[[2-[[(2-aminoethylamino)-propan-2-ylphosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]phosphoryl]oxymethyl]-4-[[6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[4-[[6-(4-amino-2-oxopyrimidin-1-yl)-4-propan-2-ylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 2110.92 g/mol, XLogP of -0.73, 41 rotatable bonds, 11 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[(2-aminoethylamino)-[2-[[[2-[[(2-aminoethylamino)-propan-2-ylphosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]phosphoryl]oxymethyl]-4-[[6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[4-[[6-(4-amino-2-oxopyrimidin-1-yl)-4-propan-2-ylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 137257462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).