sodium;amino(hydroxy)azanide;4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate

C69H100N19NaO11 — CID 158498407

IUPACsodium;amino(hydroxy)azanide;4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(C(=O)O)cc3OC)c12.CCCCCNc1nc(N)nc2ccn(Cc3ccc(C(=O)OC)cc3OC)c12.CCCCCNc1nc(N)nc2ccn(Cc3ccc(C(=O)OCCN(C)C)cc3OC)c12.CN(C)CCO.N[N-]O.[Na+]
InChIInChI=1S/C24H34N6O3.C21H27N5O3.C20H25N5O3.C4H11NO.H3N2O.Na/c1-5-6-7-11-26-22-21-19(27-24(25)28-22)10-12-30(21)16-18-9-8-17(15-20(18)32-4)23(31)33-14-13-29(2)3;1-4-5-6-10-23-19-18-16(24-21(22)25-19)9-11-26(18)13-15-8-7-14(20(27)29-3)12-17(15)28-2;1-3-4-5-9-22-18-17-15(23-20(21)24-18)8-10-25(17)12-14-7-6-13(19(26)27)11-16(14)28-2;1-5(2)3-4-6;1-2-3;/h8-10,12,15H,5-7,11,13-14,16H2,1-4H3,(H3,25,26,27,28);7-9,11-12H,4-6,10,13H2,1-3H3,(H3,22,23,24,25);6-8,10-11H,3-5,9,12H2,1-2H3,(H,26,27)(H3,21,22,23,24);6H,3-4H2,1-2H3;3H,1H2;/q;;;;-1;+1
InChIKeyHJOSAOXZHUVEQB-UHFFFAOYSA-N
MW1394.67 g/mol
LogP6.39
Rot. Bonds32

About sodium;amino(hydroxy)azanide;4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate

sodium;amino(hydroxy)azanide;4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate (PubChem CID 158498407) has the molecular formula C69H100N19NaO11 and a molecular weight of 1394.67 g/mol. Its IUPAC name is sodium;amino(hydroxy)azanide;4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate.

Molecular Properties

Compound Namesodium;amino(hydroxy)azanide;4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate
PubChem CID158498407
Molecular FormulaC69H100N19NaO11
Molecular Weight1394.67 g/mol
Exact Mass1393.77
IUPAC Namesodium;amino(hydroxy)azanide;4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(C(=O)O)cc3OC)c12.CCCCCNc1nc(N)nc2ccn(Cc3ccc(C(=O)OC)cc3OC)c12.CCCCCNc1nc(N)nc2ccn(Cc3ccc(C(=O)OCCN(C)C)cc3OC)c12.CN(C)CCO.N[N-]O.[Na+]
InChIInChI=1S/C24H34N6O3.C21H27N5O3.C20H25N5O3.C4H11NO.H3N2O.Na/c1-5-6-7-11-26-22-21-19(27-24(25)28-22)10-12-30(21)16-18-9-8-17(15-20(18)32-4)23(31)33-14-13-29(2)3;1-4-5-6-10-23-19-18-16(24-21(22)25-19)9-11-26(18)13-15-8-7-14(20(27)29-3)12-17(15)28-2;1-3-4-5-9-22-18-17-15(23-20(21)24-18)8-10-25(17)12-14-7-6-13(19(26)27)11-16(14)28-2;1-5(2)3-4-6;1-2-3;/h8-10,12,15H,5-7,11,13-14,16H2,1-4H3,(H3,25,26,27,28);7-9,11-12H,4-6,10,13H2,1-3H3,(H3,22,23,24,25);6-8,10-11H,3-5,9,12H2,1-2H3,(H,26,27)(H3,21,22,23,24);6H,3-4H2,1-2H3;3H,1H2;/q;;;;-1;+1
InChIKeyHJOSAOXZHUVEQB-UHFFFAOYSA-N
XLogP6.39
TPSA410.93 Ų
H-Bond Donors10
H-Bond Acceptors28
Rotatable Bonds32
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001394.67
LogP ≤ 56.39
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium;amino(hydroxy)azanide;4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate with MolForge

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Related Compounds

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CID 118484042
(2-Morpholin-4-yl-2-oxoethyl) 3-[4-[[2-amino-4-(1-hydroxyhexan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoate
CID 118484043
2-[2-[2-[4-[[4-[[2-Amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]isoindole-1,3-dione
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Frequently Asked Questions

What is the IUPAC name of sodium;amino(hydroxy)azanide;4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate?
The IUPAC name of sodium;amino(hydroxy)azanide;4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate (CID 158498407) is sodium;amino(hydroxy)azanide;4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate.
What is the SMILES notation for sodium;amino(hydroxy)azanide;4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate?
The canonical SMILES for sodium;amino(hydroxy)azanide;4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate is CCCCCNc1nc(N)nc2ccn(Cc3ccc(C(=O)O)cc3OC)c12.CCCCCNc1nc(N)nc2ccn(Cc3ccc(C(=O)OC)cc3OC)c12.CCCCCNc1nc(N)nc2ccn(Cc3ccc(C(=O)OCCN(C)C)cc3OC)c12.CN(C)CCO.N[N-]O.[Na+].
What is the InChIKey of sodium;amino(hydroxy)azanide;4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate?
The InChIKey is HJOSAOXZHUVEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O3.C21H27N5O3.C20H25N5O3.C4H11NO.H3N2O.Na/c1-5-6-7-11-26-22-21-19(27-24(25)28-22)10-12-30(21)16-18-9-8-17(15-20(18)32-4)23(31)33-14-13-29(2)3;1-4-5-6-10-23-19-18-16(24-21(22)25-19)9-11-26(18)13-15-8-7-14(20(27)29-3)12-17(15)28-2;1-3-4-5-9-22-18-17-15(23-20(21)24-18)8-10-25(17)12-14-7-6-13(19(26)27)11-16(14)28-2;1-5(2)3-4-6;1-2-3;/h8-10,12,15H,5-7,11,13-14,16H2,1-4H3,(H3,25,26,27,28);7-9,11-12H,4-6,10,13H2,1-3H3,(H3,22,23,24,25);6-8,10-11H,3-5,9,12H2,1-2H3,(H,26,27)(H3,21,22,23,24);6H,3-4H2,1-2H3;3H,1H2;/q;;;;-1;+1.
What are the key properties of sodium;amino(hydroxy)azanide;4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate?
sodium;amino(hydroxy)azanide;4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate has a molecular weight of 1394.67 g/mol, XLogP of 6.39, 32 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;amino(hydroxy)azanide;4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate is sourced from PubChem (CID 158498407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).