(2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate

C53H64F3N17O19 — CID 159737198

IUPAC(2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ncc(N)cc1F)C(=O)OCC.[H]/N=C1\N=C(N)CC(O)=C1NC(=O)Nc1cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1.[H]/N=C1\N=C(N)CC(O)=C1NC(=O)Nc1cnc(C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)c(F)c1
InChIInChI=1S/C21H26FN7O7.C17H18FN7O7.C15H20FN3O5/c1-3-35-15(31)6-5-12(20(33)36-4-2)27-19(32)16-11(22)7-10(9-25-16)26-21(34)29-17-13(30)8-14(23)28-18(17)24;18-7-3-6(22-17(32)25-13-9(26)4-10(19)24-14(13)20)5-21-12(7)15(29)23-8(16(30)31)1-2-11(27)28;1-3-23-12(20)6-5-11(15(22)24-4-2)19-14(21)13-10(16)7-9(17)8-18-13/h7,9,12,30H,3-6,8H2,1-2H3,(H,27,32)(H3,23,24,28)(H2,26,29,34);3,5,8,26H,1-2,4H2,(H,23,29)(H,27,28)(H,30,31)(H3,19,20,24)(H2,22,25,32);7-8,11H,3-6,17H2,1-2H3,(H,19,21)/t12-;8-;11-/m000/s1
InChIKeyJNEYITQNMPDPTK-NKYCGNFDSA-N
MW1300.19 g/mol
LogP1.56
Rot. Bonds26

About (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate

(2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate (PubChem CID 159737198) has the molecular formula C53H64F3N17O19 and a molecular weight of 1300.19 g/mol. Its IUPAC name is (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate.

Molecular Properties

Compound Name(2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate
PubChem CID159737198
Molecular FormulaC53H64F3N17O19
Molecular Weight1300.19 g/mol
Exact Mass1299.45
IUPAC Name(2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ncc(N)cc1F)C(=O)OCC.[H]/N=C1\N=C(N)CC(O)=C1NC(=O)Nc1cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1.[H]/N=C1\N=C(N)CC(O)=C1NC(=O)Nc1cnc(C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)c(F)c1
InChIInChI=1S/C21H26FN7O7.C17H18FN7O7.C15H20FN3O5/c1-3-35-15(31)6-5-12(20(33)36-4-2)27-19(32)16-11(22)7-10(9-25-16)26-21(34)29-17-13(30)8-14(23)28-18(17)24;18-7-3-6(22-17(32)25-13-9(26)4-10(19)24-14(13)20)5-21-12(7)15(29)23-8(16(30)31)1-2-11(27)28;1-3-23-12(20)6-5-11(15(22)24-4-2)19-14(21)13-10(16)7-9(17)8-18-13/h7,9,12,30H,3-6,8H2,1-2H3,(H,27,32)(H3,23,24,28)(H2,26,29,34);3,5,8,26H,1-2,4H2,(H,23,29)(H,27,28)(H,30,31)(H3,19,20,24)(H2,22,25,32);7-8,11H,3-6,17H2,1-2H3,(H,19,21)/t12-;8-;11-/m000/s1
InChIKeyJNEYITQNMPDPTK-NKYCGNFDSA-N
XLogP1.56
TPSA578.97 Ų
H-Bond Donors16
H-Bond Acceptors25
Rotatable Bonds26
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001300.19
LogP ≤ 51.56
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate with MolForge

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Related Compounds

diethyl (2S)-2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate
CID 146213751
1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate
CID 158396246
(2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid
CID 159737199
diethyl (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate
CID 159737200
(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-methylpyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-methylpyridine-2-carbonyl]amino]pentanedioate
CID 157425770
(2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-chloropyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-chloropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-chloropyridine-2-carbonyl]amino]pentanedioate
CID 157852599
tetrakis(carbon dioxide);(2S)-2-[5-[(3-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(4-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(5-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(6-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid
CID 158236782
(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-chloropyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-chloropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[3-chloro-5-[(2-chloroacetyl)amino]pyridine-2-carbonyl]amino]pentanedioate
CID 159140662
(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate
CID 159207798
(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-6-ethenylpyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioate
CID 159935885

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate?
The IUPAC name of (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate (CID 159737198) is (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate.
What is the SMILES notation for (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate?
The canonical SMILES for (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1ncc(N)cc1F)C(=O)OCC.[H]/N=C1\N=C(N)CC(O)=C1NC(=O)Nc1cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1.[H]/N=C1\N=C(N)CC(O)=C1NC(=O)Nc1cnc(C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)c(F)c1.
What is the InChIKey of (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate?
The InChIKey is JNEYITQNMPDPTK-NKYCGNFDSA-N. The full InChI is InChI=1S/C21H26FN7O7.C17H18FN7O7.C15H20FN3O5/c1-3-35-15(31)6-5-12(20(33)36-4-2)27-19(32)16-11(22)7-10(9-25-16)26-21(34)29-17-13(30)8-14(23)28-18(17)24;18-7-3-6(22-17(32)25-13-9(26)4-10(19)24-14(13)20)5-21-12(7)15(29)23-8(16(30)31)1-2-11(27)28;1-3-23-12(20)6-5-11(15(22)24-4-2)19-14(21)13-10(16)7-9(17)8-18-13/h7,9,12,30H,3-6,8H2,1-2H3,(H,27,32)(H3,23,24,28)(H2,26,29,34);3,5,8,26H,1-2,4H2,(H,23,29)(H,27,28)(H,30,31)(H3,19,20,24)(H2,22,25,32);7-8,11H,3-6,17H2,1-2H3,(H,19,21)/t12-;8-;11-/m000/s1.
What are the key properties of (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate?
(2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate has a molecular weight of 1300.19 g/mol, XLogP of 1.56, 26 rotatable bonds, 16 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate is sourced from PubChem (CID 159737198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).