(2R,4R,5R)-2-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol;deuterioethyne;dichlorophosphoryloxybenzene;N,N-diethylethanamine;methyl 2-amino-3-methylbutanoate;methyl 2-[[[(2R,3R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;bis(methyl 2-[[chloro(phenoxy)phosphoryl]amino]-3-methylbutanoate)

C82H117Cl4N17O24P4 — CID 158259286

About (2R,4R,5R)-2-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol;deuterioethyne;dichlorophosphoryloxybenzene;N,N-diethylethanamine;methyl 2-amino-3-methylbutanoate;methyl 2-[[[(2R,3R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;bis(methyl 2-[[chloro(phenoxy)phosphoryl]amino]-3-methylbutanoate)

(2R,4R,5R)-2-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol;deuterioethyne;dichlorophosphoryloxybenzene;N,N-diethylethanamine;methyl 2-amino-3-methylbutanoate;methyl 2-[[[(2R,3R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;bis(methyl 2-[[chloro(phenoxy)phosphoryl]amino]-3-methylbutanoate) (PubChem CID 158259286) has the molecular formula C82H117Cl4N17O24P4 and a molecular weight of 1991.65 g/mol. Its IUPAC name is (2R,4R,5R)-2-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol;deuterioethyne;dichlorophosphoryloxybenzene;N,N-diethylethanamine;methyl 2-amino-3-methylbutanoate;methyl 2-[[[(2R,3R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;bis(methyl 2-[[chloro(phenoxy)phosphoryl]amino]-3-methylbutanoate).

Molecular Properties

• Compound Name: (2R,4R,5R)-2-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol;deuterioethyne;dichlorophosphoryloxybenzene;N,N-diethylethanamine;methyl 2-amino-3-methylbutanoate;methyl 2-[[[(2R,3R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;bis(methyl 2-[[chloro(phenoxy)phosphoryl]amino]-3-methylbutanoate)
• PubChem CID: 158259286
• Molecular Formula: C82H117Cl4N17O24P4
• Molecular Weight: 1991.65 g/mol
• Exact Mass: 1988.62
• IUPAC Name: (2R,4R,5R)-2-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol;deuterioethyne;dichlorophosphoryloxybenzene;N,N-diethylethanamine;methyl 2-amino-3-methylbutanoate;methyl 2-[[[(2R,3R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;bis(methyl 2-[[chloro(phenoxy)phosphoryl]amino]-3-methylbutanoate)
• SMILES: CCN(CC)CC.CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@H](O)C3O)c3ncnc1c23.COC(=O)C(N)C(C)C.COC(=O)C(NP(=O)(Cl)Oc1ccccc1)C(C)C.COC(=O)C(NP(=O)(Cl)Oc1ccccc1)C(C)C.COC(=O)C(NP(=O)(OC[C@H]1O[C@@H](n2cc3c4c(ncnc42)N(C)N=C3N)C(O)[C@H]1O)Oc1ccccc1)C(C)C.O=P(Cl)(Cl)Oc1ccccc1.[2H]C#C
• InChI: InChI=1S/C25H32N7O8P.C13H16N6O4.2C12H17ClNO4P.C6H5Cl2O2P.C6H13NO2.C6H15N.C2H2/c1-13(2)18(25(35)37-4)30-41(36,40-14-8-6-5-7-9-14)38-11-16-19(33)20(34)24(39-16)32-10-15-17-22(27-12-28-23(17)32)31(3)29-21(15)26;1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(22)8(21)6(3-20)23-13;2*1-9(2)11(12(15)17-3)14-19(13,16)18-10-7-5-4-6-8-10;7-11(8,9)10-6-4-2-1-3-5-6;1-4(2)5(7)6(8)9-3;1-4-7(5-2)6-3;1-2/h5-10,12-13,16,18-20,24,33-34H,11H2,1-4H3,(H2,26,29)(H,30,36);2,4,6,8-9,13,20-22H,3H2,1H3,(H2,14,17);2*4-9,11H,1-3H3,(H,14,16);1-5H;4-5H,7H2,1-3H3;4-6H2,1-3H3;1-2H/t16-,18?,19+,20?,24-,41?;6-,8+,9?,13-;;;;;;/m11....../s1/i;;;;;;;1D
• InChIKey: GHRHPDNDOOXBLE-DQZKQJKBSA-N
• XLogP: 11.01
• TPSA: 549.25 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 38
• Rotatable Bonds: 31
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1991.65
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-2-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol;deuterioethyne;dichlorophosphoryloxybenzene;N,N-diethylethanamine;methyl 2-amino-3-methylbutanoate;methyl 2-[[[(2R,3R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;bis(methyl 2-[[chloro(phenoxy)phosphoryl]amino]-3-methylbutanoate)?

The IUPAC name of (2R,4R,5R)-2-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol;deuterioethyne;dichlorophosphoryloxybenzene;N,N-diethylethanamine;methyl 2-amino-3-methylbutanoate;methyl 2-[[[(2R,3R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;bis(methyl 2-[[chloro(phenoxy)phosphoryl]amino]-3-methylbutanoate) (CID 158259286) is (2R,4R,5R)-2-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol;deuterioethyne;dichlorophosphoryloxybenzene;N,N-diethylethanamine;methyl 2-amino-3-methylbutanoate;methyl 2-[[[(2R,3R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;bis(methyl 2-[[chloro(phenoxy)phosphoryl]amino]-3-methylbutanoate).

What is the SMILES notation for (2R,4R,5R)-2-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol;deuterioethyne;dichlorophosphoryloxybenzene;N,N-diethylethanamine;methyl 2-amino-3-methylbutanoate;methyl 2-[[[(2R,3R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;bis(methyl 2-[[chloro(phenoxy)phosphoryl]amino]-3-methylbutanoate)?

The canonical SMILES for (2R,4R,5R)-2-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol;deuterioethyne;dichlorophosphoryloxybenzene;N,N-diethylethanamine;methyl 2-amino-3-methylbutanoate;methyl 2-[[[(2R,3R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;bis(methyl 2-[[chloro(phenoxy)phosphoryl]amino]-3-methylbutanoate) is CCN(CC)CC.CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@H](O)C3O)c3ncnc1c23.COC(=O)C(N)C(C)C.COC(=O)C(NP(=O)(Cl)Oc1ccccc1)C(C)C.COC(=O)C(NP(=O)(Cl)Oc1ccccc1)C(C)C.COC(=O)C(NP(=O)(OC[C@H]1O[C@@H](n2cc3c4c(ncnc42)N(C)N=C3N)C(O)[C@H]1O)Oc1ccccc1)C(C)C.O=P(Cl)(Cl)Oc1ccccc1.[2H]C#C.

What is the InChIKey of (2R,4R,5R)-2-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol;deuterioethyne;dichlorophosphoryloxybenzene;N,N-diethylethanamine;methyl 2-amino-3-methylbutanoate;methyl 2-[[[(2R,3R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;bis(methyl 2-[[chloro(phenoxy)phosphoryl]amino]-3-methylbutanoate)?

The InChIKey is GHRHPDNDOOXBLE-DQZKQJKBSA-N. The full InChI is InChI=1S/C25H32N7O8P.C13H16N6O4.2C12H17ClNO4P.C6H5Cl2O2P.C6H13NO2.C6H15N.C2H2/c1-13(2)18(25(35)37-4)30-41(36,40-14-8-6-5-7-9-14)38-11-16-19(33)20(34)24(39-16)32-10-15-17-22(27-12-28-23(17)32)31(3)29-21(15)26;1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(22)8(21)6(3-20)23-13;2*1-9(2)11(12(15)17-3)14-19(13,16)18-10-7-5-4-6-8-10;7-11(8,9)10-6-4-2-1-3-5-6;1-4(2)5(7)6(8)9-3;1-4-7(5-2)6-3;1-2/h5-10,12-13,16,18-20,24,33-34H,11H2,1-4H3,(H2,26,29)(H,30,36);2,4,6,8-9,13,20-22H,3H2,1H3,(H2,14,17);2*4-9,11H,1-3H3,(H,14,16);1-5H;4-5H,7H2,1-3H3;4-6H2,1-3H3;1-2H/t16-,18?,19+,20?,24-,41?;6-,8+,9?,13-;;;;;;/m11....../s1/i;;;;;;;1D.

What are the key properties of (2R,4R,5R)-2-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol;deuterioethyne;dichlorophosphoryloxybenzene;N,N-diethylethanamine;methyl 2-amino-3-methylbutanoate;methyl 2-[[[(2R,3R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;bis(methyl 2-[[chloro(phenoxy)phosphoryl]amino]-3-methylbutanoate)?

(2R,4R,5R)-2-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol;deuterioethyne;dichlorophosphoryloxybenzene;N,N-diethylethanamine;methyl 2-amino-3-methylbutanoate;methyl 2-[[[(2R,3R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;bis(methyl 2-[[chloro(phenoxy)phosphoryl]amino]-3-methylbutanoate) has a molecular weight of 1991.65 g/mol, XLogP of 11.01, 31 rotatable bonds, 11 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R)-2-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol;deuterioethyne;dichlorophosphoryloxybenzene;N,N-diethylethanamine;methyl 2-amino-3-methylbutanoate;methyl 2-[[[(2R,3R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;bis(methyl 2-[[chloro(phenoxy)phosphoryl]amino]-3-methylbutanoate) is sourced from PubChem (CID 158259286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).