N-[9-[6-[[[2-[[[2-[[[(2-amino-2-oxoethyl)-methylamino]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-[[6-(6-aminopurin-9-yl)-4-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide — IUPAC name, SMILES, InChIKey & properties

Name: N-[9-[6-[[[2-[[[2-[[[(2-amino-2-oxoethyl)-methylamino]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-[[6-(6-aminopurin-9-yl)-4-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-[9-[6-[[[2-[[[2-[[[(2-amino-2-oxoethyl)-methylamino]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-[[6-(6-aminopurin-9-yl)-4-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[6-[[[2-[[[2-[[[(2-amino-2-oxoethyl)-methylamino]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-[[6-(6-aminopurin-9-yl)-4-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 168835720) has the molecular formula C55H89N25O18P4 and a molecular weight of 1512.37 g/mol. Its IUPAC name is N-[9-[6-[[[2-[[[2-[[[(2-amino-2-oxoethyl)-methylamino]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-[[6-(6-aminopurin-9-yl)-4-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name	N-[9-[6-[[[2-[[[2-[[[(2-amino-2-oxoethyl)-methylamino]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-[[6-(6-aminopurin-9-yl)-4-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
PubChem CID	168835720
Molecular Formula	C55H89N25O18P4
Molecular Weight	1512.37 g/mol
Exact Mass	1511.58
IUPAC Name	N-[9-[6-[[[2-[[[2-[[[(2-amino-2-oxoethyl)-methylamino]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-[[6-(6-aminopurin-9-yl)-4-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILES	Cc1cn(C2CN(P(=O)(OCC3CN(P(=O)(OCC4CN(C)CC(n5cnc6c(N)ncnc65)O4)N(C)C)CC(n4cnc5c(=O)[nH]c(NC(=O)C(C)C)nc54)O3)N(C)C)CC(COP(=O)(N(C)C)N3CC(COP(=O)(N(C)C)N(C)CC(N)=O)OC(n4ccc(N)nc4=O)C3)O2)c(=O)[nH]c1=O
InChI	InChI=1S/C55H89N25O18P4/c1-33(2)50(82)65-53-64-49-46(52(84)66-53)62-32-80(49)44-25-76(102(90,71(10)11)92-26-35-17-72(12)22-41(95-35)79-31-61-45-47(58)59-30-60-48(45)79)20-38(98-44)29-94-101(89,70(8)9)75-19-37(97-43(24-75)78-16-34(3)51(83)67-55(78)86)28-93-100(88,69(6)7)74-18-36(27-91-99(87,68(4)5)73(13)21-40(57)81)96-42(23-74)77-15-14-39(56)63-54(77)85/h14-16,30-33,35-38,41-44H,17-29H2,1-13H3,(H2,57,81)(H2,56,63,85)(H2,58,59,60)(H,67,83,86)(H2,64,65,66,82,84)
InChIKey	SPLZCWWLXVOCRB-UHFFFAOYSA-N
XLogP	-0.58
TPSA	492.43 Å²
H-Bond Donors	6
H-Bond Acceptors	31
Rotatable Bonds	28
Heavy Atoms	102
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1512.37
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Analyze N-[9-[6-[[[2-[[[2-[[[(2-amino-2-oxoethyl)-methylamino]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-[[6-(6-aminopurin-9-yl)-4-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[9-[6-[[[2-[[[2-[[[(2-amino-2-oxoethyl)-methylamino]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-[[6-(6-aminopurin-9-yl)-4-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The IUPAC name of N-[9-[6-[[[2-[[[2-[[[(2-amino-2-oxoethyl)-methylamino]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-[[6-(6-aminopurin-9-yl)-4-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 168835720) is N-[9-[6-[[[2-[[[2-[[[(2-amino-2-oxoethyl)-methylamino]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-[[6-(6-aminopurin-9-yl)-4-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

What is the SMILES notation for N-[9-[6-[[[2-[[[2-[[[(2-amino-2-oxoethyl)-methylamino]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-[[6-(6-aminopurin-9-yl)-4-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The canonical SMILES for N-[9-[6-[[[2-[[[2-[[[(2-amino-2-oxoethyl)-methylamino]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-[[6-(6-aminopurin-9-yl)-4-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is Cc1cn(C2CN(P(=O)(OCC3CN(P(=O)(OCC4CN(C)CC(n5cnc6c(N)ncnc65)O4)N(C)C)CC(n4cnc5c(=O)[nH]c(NC(=O)C(C)C)nc54)O3)N(C)C)CC(COP(=O)(N(C)C)N3CC(COP(=O)(N(C)C)N(C)CC(N)=O)OC(n4ccc(N)nc4=O)C3)O2)c(=O)[nH]c1=O.

What is the InChIKey of N-[9-[6-[[[2-[[[2-[[[(2-amino-2-oxoethyl)-methylamino]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-[[6-(6-aminopurin-9-yl)-4-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The InChIKey is SPLZCWWLXVOCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H89N25O18P4/c1-33(2)50(82)65-53-64-49-46(52(84)66-53)62-32-80(49)44-25-76(102(90,71(10)11)92-26-35-17-72(12)22-41(95-35)79-31-61-45-47(58)59-30-60-48(45)79)20-38(98-44)29-94-101(89,70(8)9)75-19-37(97-43(24-75)78-16-34(3)51(83)67-55(78)86)28-93-100(88,69(6)7)74-18-36(27-91-99(87,68(4)5)73(13)21-40(57)81)96-42(23-74)77-15-14-39(56)63-54(77)85/h14-16,30-33,35-38,41-44H,17-29H2,1-13H3,(H2,57,81)(H2,56,63,85)(H2,58,59,60)(H,67,83,86)(H2,64,65,66,82,84).

What are the key properties of N-[9-[6-[[[2-[[[2-[[[(2-amino-2-oxoethyl)-methylamino]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-[[6-(6-aminopurin-9-yl)-4-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

Where does this data come from?

All data for N-[9-[6-[[[2-[[[2-[[[(2-amino-2-oxoethyl)-methylamino]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-[[6-(6-aminopurin-9-yl)-4-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 168835720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).