[(2R,3R,4R,5R)-4-[3-(diaminomethylideneamino)propanoyloxy]-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] 3-(diaminomethylideneamino)propanoate

C23H36FN9O8 — CID 118492962

IUPAC[(2R,3R,4R,5R)-4-[3-(diaminomethylideneamino)propanoyloxy]-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] 3-(diaminomethylideneamino)propanoate
SMILESCCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](OC(=O)CCN=C(N)N)[C@H]2OC(=O)CCN=C(N)N)cc1F
InChIInChI=1S/C23H36FN9O8/c1-3-4-5-10-38-23(37)32-18-13(24)11-33(22(36)31-18)19-17(41-15(35)7-9-30-21(27)28)16(12(2)39-19)40-14(34)6-8-29-20(25)26/h11-12,16-17,19H,3-10H2,1-2H3,(H4,25,26,29)(H4,27,28,30)(H,31,32,36,37)/t12-,16-,17-,19-/m1/s1
InChIKeyYCLNBVRWBAUOAQ-MYFFOXHASA-N
MW585.59 g/mol
LogP-0.81
Rot. Bonds14

About [(2R,3R,4R,5R)-4-[3-(diaminomethylideneamino)propanoyloxy]-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] 3-(diaminomethylideneamino)propanoate

[(2R,3R,4R,5R)-4-[3-(diaminomethylideneamino)propanoyloxy]-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] 3-(diaminomethylideneamino)propanoate (PubChem CID 118492962) has the molecular formula C23H36FN9O8 and a molecular weight of 585.59 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-[3-(diaminomethylideneamino)propanoyloxy]-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] 3-(diaminomethylideneamino)propanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-[3-(diaminomethylideneamino)propanoyloxy]-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] 3-(diaminomethylideneamino)propanoate
PubChem CID118492962
Molecular FormulaC23H36FN9O8
Molecular Weight585.59 g/mol
Exact Mass585.27
IUPAC Name[(2R,3R,4R,5R)-4-[3-(diaminomethylideneamino)propanoyloxy]-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] 3-(diaminomethylideneamino)propanoate
SMILESCCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](OC(=O)CCN=C(N)N)[C@H]2OC(=O)CCN=C(N)N)cc1F
InChIInChI=1S/C23H36FN9O8/c1-3-4-5-10-38-23(37)32-18-13(24)11-33(22(36)31-18)19-17(41-15(35)7-9-30-21(27)28)16(12(2)39-19)40-14(34)6-8-29-20(25)26/h11-12,16-17,19H,3-10H2,1-2H3,(H4,25,26,29)(H4,27,28,30)(H,31,32,36,37)/t12-,16-,17-,19-/m1/s1
InChIKeyYCLNBVRWBAUOAQ-MYFFOXHASA-N
XLogP-0.81
TPSA263.85 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.59
LogP ≤ 5-0.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-[3-(diaminomethylideneamino)propanoyloxy]-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] 3-(diaminomethylideneamino)propanoate?
The IUPAC name of [(2R,3R,4R,5R)-4-[3-(diaminomethylideneamino)propanoyloxy]-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] 3-(diaminomethylideneamino)propanoate (CID 118492962) is [(2R,3R,4R,5R)-4-[3-(diaminomethylideneamino)propanoyloxy]-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] 3-(diaminomethylideneamino)propanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-[3-(diaminomethylideneamino)propanoyloxy]-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] 3-(diaminomethylideneamino)propanoate?
The canonical SMILES for [(2R,3R,4R,5R)-4-[3-(diaminomethylideneamino)propanoyloxy]-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] 3-(diaminomethylideneamino)propanoate is CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](OC(=O)CCN=C(N)N)[C@H]2OC(=O)CCN=C(N)N)cc1F.
What is the InChIKey of [(2R,3R,4R,5R)-4-[3-(diaminomethylideneamino)propanoyloxy]-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] 3-(diaminomethylideneamino)propanoate?
The InChIKey is YCLNBVRWBAUOAQ-MYFFOXHASA-N. The full InChI is InChI=1S/C23H36FN9O8/c1-3-4-5-10-38-23(37)32-18-13(24)11-33(22(36)31-18)19-17(41-15(35)7-9-30-21(27)28)16(12(2)39-19)40-14(34)6-8-29-20(25)26/h11-12,16-17,19H,3-10H2,1-2H3,(H4,25,26,29)(H4,27,28,30)(H,31,32,36,37)/t12-,16-,17-,19-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-[3-(diaminomethylideneamino)propanoyloxy]-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] 3-(diaminomethylideneamino)propanoate?
[(2R,3R,4R,5R)-4-[3-(diaminomethylideneamino)propanoyloxy]-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] 3-(diaminomethylideneamino)propanoate has a molecular weight of 585.59 g/mol, XLogP of -0.81, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-[3-(diaminomethylideneamino)propanoyloxy]-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] 3-(diaminomethylideneamino)propanoate is sourced from PubChem (CID 118492962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).